(1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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

C31H30F3N7O4 — CID 146404852

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(CO)nc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H30F3N7O4/c1-15-5-6-24(31(32,33)34)38-28(15)39-29(45)23-8-30(4)9-25(30)41(23)26(44)13-40-12-20(16(2)43)19-7-21(37-22(14-42)27(19)40)18-10-35-17(3)36-11-18/h5-7,10-12,23,25,42H,8-9,13-14H2,1-4H3,(H,38,39,45)/t23-,25+,30-/m0/s1
InChIKeyKRBWYMCWVVRDRK-AJYOTADPSA-N
MW621.62 g/mol
LogP4.24
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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

(1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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 (PubChem CID 146404852) has the molecular formula C31H30F3N7O4 and a molecular weight of 621.62 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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
PubChem CID146404852
Molecular FormulaC31H30F3N7O4
Molecular Weight621.62 g/mol
Exact Mass621.23
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(CO)nc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H30F3N7O4/c1-15-5-6-24(31(32,33)34)38-28(15)39-29(45)23-8-30(4)9-25(30)41(23)26(44)13-40-12-20(16(2)43)19-7-21(37-22(14-42)27(19)40)18-10-35-17(3)36-11-18/h5-7,10-12,23,25,42H,8-9,13-14H2,1-4H3,(H,38,39,45)/t23-,25+,30-/m0/s1
InChIKeyKRBWYMCWVVRDRK-AJYOTADPSA-N
XLogP4.24
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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 146404852) is (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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 is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(CO)nc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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?
The InChIKey is KRBWYMCWVVRDRK-AJYOTADPSA-N. The full InChI is InChI=1S/C31H30F3N7O4/c1-15-5-6-24(31(32,33)34)38-28(15)39-29(45)23-8-30(4)9-25(30)41(23)26(44)13-40-12-20(16(2)43)19-7-21(37-22(14-42)27(19)40)18-10-35-17(3)36-11-18/h5-7,10-12,23,25,42H,8-9,13-14H2,1-4H3,(H,38,39,45)/t23-,25+,30-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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?
(1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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 has a molecular weight of 621.62 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-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 is sourced from PubChem (CID 146404852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).