(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

C32H31F3N6O4 — CID 146435652

IUPAC(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
SMILESCC(=O)c1cn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2nc(OC(F)(F)F)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H31F3N6O4/c1-16-6-7-26(45-32(33,34)35)38-29(16)39-30(44)24-10-31(5)11-25(31)41(24)27(43)15-40-14-23(18(3)42)22-9-20(8-17(2)28(22)40)21-12-36-19(4)37-13-21/h6-9,12-14,24-25H,10-11,15H2,1-5H3,(H,38,39,44)/t24-,25?,31-/m0/s1
InChIKeyXGHWAIDUKVJNHH-AUUPCNSRSA-N
MW620.63 g/mol
LogP5.54
Rot. Bonds7

About (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

(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 (PubChem CID 146435652) has the molecular formula C32H31F3N6O4 and a molecular weight of 620.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146435652
Molecular FormulaC32H31F3N6O4
Molecular Weight620.63 g/mol
Exact Mass620.24
IUPAC Name(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
SMILESCC(=O)c1cn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2nc(OC(F)(F)F)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H31F3N6O4/c1-16-6-7-26(45-32(33,34)35)38-29(16)39-30(44)24-10-31(5)11-25(31)41(24)27(43)15-40-14-23(18(3)42)22-9-20(8-17(2)28(22)40)21-12-36-19(4)37-13-21/h6-9,12-14,24-25H,10-11,15H2,1-5H3,(H,38,39,44)/t24-,25?,31-/m0/s1
InChIKeyXGHWAIDUKVJNHH-AUUPCNSRSA-N
XLogP5.54
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1cn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2nc(OC(F)(F)F)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (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?
The InChIKey is XGHWAIDUKVJNHH-AUUPCNSRSA-N. The full InChI is InChI=1S/C32H31F3N6O4/c1-16-6-7-26(45-32(33,34)35)38-29(16)39-30(44)24-10-31(5)11-25(31)41(24)27(43)15-40-14-23(18(3)42)22-9-20(8-17(2)28(22)40)21-12-36-19(4)37-13-21/h6-9,12-14,24-25H,10-11,15H2,1-5H3,(H,38,39,44)/t24-,25?,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 620.63 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146435652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).