N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide

C32H29ClF8N6O — CID 170032569

IUPACN-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide
SMILESCc1ccc(-c2ccc(Cl)c3c(N)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)CNC2=C(CC(F)F)C(F)(F)CCC2(F)F)n1
InChIInChI=1S/C32H29ClF8N6O/c1-15-3-4-19(20-5-6-22(33)26-28(20)47(2)46-30(26)42)27(44-15)23(11-16-9-17(34)12-18(35)10-16)45-25(48)14-43-29-21(13-24(36)37)31(38,39)7-8-32(29,40)41/h3-6,9-10,12,23-24,43H,7-8,11,13-14H2,1-2H3,(H2,42,46)(H,45,48)/t23-/m0/s1
InChIKeyFNMDIMUEGSPAPQ-QHCPKHFHSA-N
MW701.06 g/mol
LogP7.42
Rot. Bonds10

About N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide

N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide (PubChem CID 170032569) has the molecular formula C32H29ClF8N6O and a molecular weight of 701.06 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide
PubChem CID170032569
Molecular FormulaC32H29ClF8N6O
Molecular Weight701.06 g/mol
Exact Mass700.20
IUPAC NameN-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide
SMILESCc1ccc(-c2ccc(Cl)c3c(N)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)CNC2=C(CC(F)F)C(F)(F)CCC2(F)F)n1
InChIInChI=1S/C32H29ClF8N6O/c1-15-3-4-19(20-5-6-22(33)26-28(20)47(2)46-30(26)42)27(44-15)23(11-16-9-17(34)12-18(35)10-16)45-25(48)14-43-29-21(13-24(36)37)31(38,39)7-8-32(29,40)41/h3-6,9-10,12,23-24,43H,7-8,11,13-14H2,1-2H3,(H2,42,46)(H,45,48)/t23-/m0/s1
InChIKeyFNMDIMUEGSPAPQ-QHCPKHFHSA-N
XLogP7.42
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.06
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide with MolForge

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Related Compounds

N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide
CID 139429661
[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90376469
N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide
CID 135267191
N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
CID 144694163
tert-butyl N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123854994
N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide
CID 135267251
N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
CID 152846040
N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-ethyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
CID 123219243
N-[1-[6-chloro-3-[4-chloro-3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
CID 144693718
N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 166972176
[(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 134262957
N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[4-(2,2-difluoroethanimidoyl)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide
CID 123627807

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide?
The IUPAC name of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide (CID 170032569) is N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide?
The canonical SMILES for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide is Cc1ccc(-c2ccc(Cl)c3c(N)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)CNC2=C(CC(F)F)C(F)(F)CCC2(F)F)n1.
What is the InChIKey of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide?
The InChIKey is FNMDIMUEGSPAPQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H29ClF8N6O/c1-15-3-4-19(20-5-6-22(33)26-28(20)47(2)46-30(26)42)27(44-15)23(11-16-9-17(34)12-18(35)10-16)45-25(48)14-43-29-21(13-24(36)37)31(38,39)7-8-32(29,40)41/h3-6,9-10,12,23-24,43H,7-8,11,13-14H2,1-2H3,(H2,42,46)(H,45,48)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide?
N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide has a molecular weight of 701.06 g/mol, XLogP of 7.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide is sourced from PubChem (CID 170032569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).