(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C34H31F4N7O3 — CID 156837586

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)c(F)cc3C)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3ccc4nc(C)nn4c3)cc12
InChIInChI=1S/C34H31F4N7O3/c1-16-8-21(20-6-7-27-39-19(4)42-44(27)13-20)10-22-23(18(3)46)14-43(29(16)22)15-28(47)45-25(11-33(5)12-26(33)45)32(48)41-31-17(2)9-24(35)30(40-31)34(36,37)38/h6-10,13-14,25-26H,11-12,15H2,1-5H3,(H,40,41,48)/t25-,26+,33-/m0/s1
InChIKeyQHBCCAVBLWFKND-REYAJUCUSA-N
MW661.66 g/mol
LogP6.05
Rot. Bonds6

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 156837586) has the molecular formula C34H31F4N7O3 and a molecular weight of 661.66 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID156837586
Molecular FormulaC34H31F4N7O3
Molecular Weight661.66 g/mol
Exact Mass661.24
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)c(F)cc3C)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3ccc4nc(C)nn4c3)cc12
InChIInChI=1S/C34H31F4N7O3/c1-16-8-21(20-6-7-27-39-19(4)42-44(27)13-20)10-22-23(18(3)46)14-43(29(16)22)15-28(47)45-25(11-33(5)12-26(33)45)32(48)41-31-17(2)9-24(35)30(40-31)34(36,37)38/h6-10,13-14,25-26H,11-12,15H2,1-5H3,(H,40,41,48)/t25-,26+,33-/m0/s1
InChIKeyQHBCCAVBLWFKND-REYAJUCUSA-N
XLogP6.05
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.66
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

(1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-azabicyclo[4.1.0]heptane-3-carboxamide
CID 167316748
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-7-methylindol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 146404912
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 146435652
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167316790
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318628
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 156837621
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167316698
(1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-azabicyclo[4.1.0]heptane-3-carboxamide
CID 167316673
CID 156837483
CID 156837483
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176786637
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167316666
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 146404871

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 156837586) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)c(F)cc3C)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3ccc4nc(C)nn4c3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QHBCCAVBLWFKND-REYAJUCUSA-N. The full InChI is InChI=1S/C34H31F4N7O3/c1-16-8-21(20-6-7-27-39-19(4)42-44(27)13-20)10-22-23(18(3)46)14-43(29(16)22)15-28(47)45-25(11-33(5)12-26(33)45)32(48)41-31-17(2)9-24(35)30(40-31)34(36,37)38/h6-10,13-14,25-26H,11-12,15H2,1-5H3,(H,40,41,48)/t25-,26+,33-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 661.66 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indol-1-yl]acetyl]-N-[5-fluoro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 156837586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).