(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

C32H30ClF3N6O3 — CID 167316673

IUPAC(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
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3Cl)CC[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H30ClF3N6O3/c1-16-9-19(20-12-37-18(3)38-13-20)10-21-22(17(2)43)14-41(28(16)21)15-27(44)42-24(7-8-31(4)11-26(31)42)30(45)40-29-23(33)5-6-25(39-29)32(34,35)36/h5-6,9-10,12-14,24,26H,7-8,11,15H2,1-4H3,(H,39,40,45)/t24-,26+,31-/m0/s1
InChIKeyLUXGSHACHMNFPR-DHUXRJIASA-N
MW639.08 g/mol
LogP6.39
Rot. Bonds6

About (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

(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 (PubChem CID 167316673) has the molecular formula C32H30ClF3N6O3 and a molecular weight of 639.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167316673
Molecular FormulaC32H30ClF3N6O3
Molecular Weight639.08 g/mol
Exact Mass638.20
IUPAC Name(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
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3Cl)CC[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H30ClF3N6O3/c1-16-9-19(20-12-37-18(3)38-13-20)10-21-22(17(2)43)14-41(28(16)21)15-27(44)42-24(7-8-31(4)11-26(31)42)30(45)40-29-23(33)5-6-25(39-29)32(34,35)36/h5-6,9-10,12-14,24,26H,7-8,11,15H2,1-4H3,(H,39,40,45)/t24-,26+,31-/m0/s1
InChIKeyLUXGSHACHMNFPR-DHUXRJIASA-N
XLogP6.39
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3Cl)CC[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (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?
The InChIKey is LUXGSHACHMNFPR-DHUXRJIASA-N. The full InChI is InChI=1S/C32H30ClF3N6O3/c1-16-9-19(20-12-37-18(3)38-13-20)10-21-22(17(2)43)14-41(28(16)21)15-27(44)42-24(7-8-31(4)11-26(31)42)30(45)40-29-23(33)5-6-25(39-29)32(34,35)36/h5-6,9-10,12-14,24,26H,7-8,11,15H2,1-4H3,(H,39,40,45)/t24-,26+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 639.08 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167316673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).