(2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine

C63H53F8N15O — CID 177368043

IUPAC(2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2Cn2cnnc2-c2cc(F)ccc2-c2cc(C3CC3)nc(-n3cc(-c4nc(COC5CC5)ccc4C(F)(F)F)cn3)c2)nc(-n2cc(-c3nc(CN[C@@H]4CC5CC4C5)ccc3C(F)(F)F)cn2)c1
InChIInChI=1S/C63H53F8N15O/c1-83-31-73-81-60(83)49-22-41(64)4-10-46(49)36-19-55(80-57(21-36)86-28-39(24-76-86)58-51(62(66,67)68)12-6-43(77-58)26-72-53-16-33-14-37(53)15-33)48-17-38(48)27-84-32-74-82-61(84)50-23-42(65)5-11-47(50)35-18-54(34-2-3-34)79-56(20-35)85-29-40(25-75-85)59-52(63(69,70)71)13-7-44(78-59)30-87-45-8-9-45/h4-7,10-13,18-25,28-29,31-34,37-38,45,48,53,72H,2-3,8-9,14-17,26-27,30H2,1H3/t33?,37?,38?,48?,53-/m1/s1
InChIKeyXGWNWZVFDGOCRW-TWGCGEJUSA-N
MW1188.20 g/mol
LogP12.92
Rot. Bonds18

About (2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine

(2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine (PubChem CID 177368043) has the molecular formula C63H53F8N15O and a molecular weight of 1188.20 g/mol. Its IUPAC name is (2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine
PubChem CID177368043
Molecular FormulaC63H53F8N15O
Molecular Weight1188.20 g/mol
Exact Mass1187.44
IUPAC Name(2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2Cn2cnnc2-c2cc(F)ccc2-c2cc(C3CC3)nc(-n3cc(-c4nc(COC5CC5)ccc4C(F)(F)F)cn3)c2)nc(-n2cc(-c3nc(CN[C@@H]4CC5CC4C5)ccc3C(F)(F)F)cn2)c1
InChIInChI=1S/C63H53F8N15O/c1-83-31-73-81-60(83)49-22-41(64)4-10-46(49)36-19-55(80-57(21-36)86-28-39(24-76-86)58-51(62(66,67)68)12-6-43(77-58)26-72-53-16-33-14-37(53)15-33)48-17-38(48)27-84-32-74-82-61(84)50-23-42(65)5-11-47(50)35-18-54(34-2-3-34)79-56(20-35)85-29-40(25-75-85)59-52(63(69,70)71)13-7-44(78-59)30-87-45-8-9-45/h4-7,10-13,18-25,28-29,31-34,37-38,45,48,53,72H,2-3,8-9,14-17,26-27,30H2,1H3/t33?,37?,38?,48?,53-/m1/s1
InChIKeyXGWNWZVFDGOCRW-TWGCGEJUSA-N
XLogP12.92
TPSA169.88 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.20
LogP ≤ 512.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze (2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[[[4-[3-[[2-[[[4-[3-[[2-[[3-[[2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]methoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
CID 91050275
6-tert-butyl-1-cyclopentylpyrazolo[3,4-d]pyrimidine;6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[4,3-c]pyridine;6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine;2-tert-butyl-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-tert-butyl-4-(2-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;2-tert-butyl-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;2-tert-butyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;methane
CID 158483810
6-tert-butyl-1-cyclopentylpyrazolo[3,4-d]pyrimidine;6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine;6-tert-butyl-1-(1,1-difluoropropyl)pyrrolo[3,2-c]pyridine;2-tert-butyl-4-(2-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;2-tert-butyl-4-methyl-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-tert-butyl-4-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-tert-butyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine
CID 161710590
[5-Chloro-6-[1-[6-[2-[5-[2-[2-[4-[3-chloro-6-[(cyclopropylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methanol
CID 177367848
N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine
CID 177367864
6-[1-[6-Cyclopropyl-4-[2-[4-[2-[3-[2-[2-cyclopropyl-6-[4-[6-[1-(propylamino)ethyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-2-pyridinyl]pyrazol-4-yl]-5-methylpyridin-2-amine
CID 177367902
4-[2-[4-[6-[(Cyclobutylamino)methyl]-3-methyl-2-pyridinyl]pyrazol-1-yl]-6-[2-[5-[2-[2-cyclopropyl-6-[4-[3-methyl-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 177367907
Methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate
CID 177367999
[6-[1-[4-[2-[5-[2-[6-[4-[6-[(Cyclobutylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-methyl-2-pyridinyl]methanol
CID 177368094
(3S)-N-[[6-[1-[4-[2-[4-[2-[3-[2-[2-[4-[6-[[[(1R)-1-cyclobutylethyl]amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-6-cyclopropyl-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine
CID 177368168
(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,25,26-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16R)-10-fluoro-16-methyl-18-methylidene-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene
CID 161543452
N-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N'-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]methanediamine;N'-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine
CID 162197685

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine?
The IUPAC name of (2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine (CID 177368043) is (2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine.
What is the SMILES notation for (2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine?
The canonical SMILES for (2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine is Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2Cn2cnnc2-c2cc(F)ccc2-c2cc(C3CC3)nc(-n3cc(-c4nc(COC5CC5)ccc4C(F)(F)F)cn3)c2)nc(-n2cc(-c3nc(CN[C@@H]4CC5CC4C5)ccc3C(F)(F)F)cn2)c1.
What is the InChIKey of (2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine?
The InChIKey is XGWNWZVFDGOCRW-TWGCGEJUSA-N. The full InChI is InChI=1S/C63H53F8N15O/c1-83-31-73-81-60(83)49-22-41(64)4-10-46(49)36-19-55(80-57(21-36)86-28-39(24-76-86)58-51(62(66,67)68)12-6-43(77-58)26-72-53-16-33-14-37(53)15-33)48-17-38(48)27-84-32-74-82-61(84)50-23-42(65)5-11-47(50)35-18-54(34-2-3-34)79-56(20-35)85-29-40(25-75-85)59-52(63(69,70)71)13-7-44(78-59)30-87-45-8-9-45/h4-7,10-13,18-25,28-29,31-34,37-38,45,48,53,72H,2-3,8-9,14-17,26-27,30H2,1H3/t33?,37?,38?,48?,53-/m1/s1.
What are the key properties of (2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine?
(2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine has a molecular weight of 1188.20 g/mol, XLogP of 12.92, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[6-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-(cyclopropyloxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.1.1]hexan-2-amine is sourced from PubChem (CID 177368043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).