[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C50H54F6N10O2 — CID 123214932

IUPAC[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-n2cc(CCC3CCCN(C(=O)c4cc(C)ccc4-n4ccc(C)n4)C3CNc3ccc(C(F)(F)F)cn3)cn2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C50H54F6N10O2/c1-31-9-15-41(65-22-19-34(4)62-65)39(23-31)48(68)64-21-6-8-36(44(64)29-60-46-18-14-38(27-58-46)50(54,55)56)12-11-35-25-61-66(30-35)42-16-10-32(2)24-40(42)47(67)63-20-5-7-33(3)43(63)28-59-45-17-13-37(26-57-45)49(51,52)53/h9-10,13-19,22-27,30,33,36,43-44H,5-8,11-12,20-21,28-29H2,1-4H3,(H,57,59)(H,58,60)
InChIKeyWUGUDZJSEWNNQY-UHFFFAOYSA-N
MW941.04 g/mol
LogP10.13
Rot. Bonds13

About [5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123214932) has the molecular formula C50H54F6N10O2 and a molecular weight of 941.04 g/mol. Its IUPAC name is [5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID123214932
Molecular FormulaC50H54F6N10O2
Molecular Weight941.04 g/mol
Exact Mass940.43
IUPAC Name[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-n2cc(CCC3CCCN(C(=O)c4cc(C)ccc4-n4ccc(C)n4)C3CNc3ccc(C(F)(F)F)cn3)cn2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C50H54F6N10O2/c1-31-9-15-41(65-22-19-34(4)62-65)39(23-31)48(68)64-21-6-8-36(44(64)29-60-46-18-14-38(27-58-46)50(54,55)56)12-11-35-25-61-66(30-35)42-16-10-32(2)24-40(42)47(67)63-20-5-7-33(3)43(63)28-59-45-17-13-37(26-57-45)49(51,52)53/h9-10,13-19,22-27,30,33,36,43-44H,5-8,11-12,20-21,28-29H2,1-4H3,(H,57,59)(H,58,60)
InChIKeyWUGUDZJSEWNNQY-UHFFFAOYSA-N
XLogP10.13
TPSA126.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.04
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

US10300056, Example 1
CID 129072547
N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 156013389
1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
CID 46231352
US9586948, Example 34
CID 117871760
US9586948, Example 49
CID 117873045
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079804
N-[4-[[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-N'-hydroxyoctanediamide
CID 168281838
1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-(1-pyridin-2-ylethyl)indole-3-carboxamide
CID 169551967
1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1R)-1-pyridin-2-ylethyl]indole-3-carboxamide
CID 169551968
1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-pyridin-2-ylethyl]indole-3-carboxamide
CID 169551969
5-[2-[(4,4-difluorocyclohexanecarbonyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
CID 169551977

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 123214932) is [5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-n2cc(CCC3CCCN(C(=O)c4cc(C)ccc4-n4ccc(C)n4)C3CNc3ccc(C(F)(F)F)cn3)cn2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of [5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is WUGUDZJSEWNNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54F6N10O2/c1-31-9-15-41(65-22-19-34(4)62-65)39(23-31)48(68)64-21-6-8-36(44(64)29-60-46-18-14-38(27-58-46)50(54,55)56)12-11-35-25-61-66(30-35)42-16-10-32(2)24-40(42)47(67)63-20-5-7-33(3)43(63)28-59-45-17-13-37(26-57-45)49(51,52)53/h9-10,13-19,22-27,30,33,36,43-44H,5-8,11-12,20-21,28-29H2,1-4H3,(H,57,59)(H,58,60).
What are the key properties of [5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 941.04 g/mol, XLogP of 10.13, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(3-methylpyrazol-1-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123214932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).