(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

C34H32F3N7O4 — CID 146404912

IUPAC(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
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(C)cc(-c3cnc4cc(CO)nn4c3)cc12
InChIInChI=1S/C34H32F3N7O4/c1-17-5-6-26(34(35,36)37)39-31(17)40-32(48)25-10-33(4)11-27(33)44(25)29(47)15-42-14-24(19(3)46)23-8-20(7-18(2)30(23)42)21-12-38-28-9-22(16-45)41-43(28)13-21/h5-9,12-14,25,27,45H,10-11,15-16H2,1-4H3,(H,39,40,48)/t25-,27+,33-/m0/s1
InChIKeyFMGDWYFGHKKPRI-PHZRBTHJSA-N
MW659.67 g/mol
LogP5.09
Rot. Bonds7

About (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

(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 (PubChem CID 146404912) has the molecular formula C34H32F3N7O4 and a molecular weight of 659.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146404912
Molecular FormulaC34H32F3N7O4
Molecular Weight659.67 g/mol
Exact Mass659.25
IUPAC Name(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
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(C)cc(-c3cnc4cc(CO)nn4c3)cc12
InChIInChI=1S/C34H32F3N7O4/c1-17-5-6-26(34(35,36)37)39-31(17)40-32(48)25-10-33(4)11-27(33)44(25)29(47)15-42-14-24(19(3)46)23-8-20(7-18(2)30(23)42)21-12-38-28-9-22(16-45)41-43(28)13-21/h5-9,12-14,25,27,45H,10-11,15-16H2,1-4H3,(H,39,40,48)/t25-,27+,33-/m0/s1
InChIKeyFMGDWYFGHKKPRI-PHZRBTHJSA-N
XLogP5.09
TPSA134.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.67
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(C)cc(-c3cnc4cc(CO)nn4c3)cc12.
What is the InChIKey of (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?
The InChIKey is FMGDWYFGHKKPRI-PHZRBTHJSA-N. The full InChI is InChI=1S/C34H32F3N7O4/c1-17-5-6-26(34(35,36)37)39-31(17)40-32(48)25-10-33(4)11-27(33)44(25)29(47)15-42-14-24(19(3)46)23-8-20(7-18(2)30(23)42)21-12-38-28-9-22(16-45)41-43(28)13-21/h5-9,12-14,25,27,45H,10-11,15-16H2,1-4H3,(H,39,40,48)/t25-,27+,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 659.67 g/mol, XLogP of 5.09, 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-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 is sourced from PubChem (CID 146404912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).