(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

C35H33F4N7O3 — CID 167316748

IUPAC(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
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)c(F)cc3C)CC[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3ccc4nc(C)nn4c3)cc12
InChIInChI=1S/C35H33F4N7O3/c1-17-10-22(21-6-7-28-40-20(4)43-45(28)14-21)12-23-24(19(3)47)15-44(30(17)23)16-29(48)46-26(8-9-34(5)13-27(34)46)33(49)42-32-18(2)11-25(36)31(41-32)35(37,38)39/h6-7,10-12,14-15,26-27H,8-9,13,16H2,1-5H3,(H,41,42,49)/t26-,27+,34-/m0/s1
InChIKeyZKZULEZQACMAAI-MZXMJASYSA-N
MW675.69 g/mol
LogP6.44
Rot. Bonds6

About (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

(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 (PubChem CID 167316748) has the molecular formula C35H33F4N7O3 and a molecular weight of 675.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167316748
Molecular FormulaC35H33F4N7O3
Molecular Weight675.69 g/mol
Exact Mass675.26
IUPAC Name(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
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)c(F)cc3C)CC[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3ccc4nc(C)nn4c3)cc12
InChIInChI=1S/C35H33F4N7O3/c1-17-10-22(21-6-7-28-40-20(4)43-45(28)14-21)12-23-24(19(3)47)15-44(30(17)23)16-29(48)46-26(8-9-34(5)13-27(34)46)33(49)42-32-18(2)11-25(36)31(41-32)35(37,38)39/h6-7,10-12,14-15,26-27H,8-9,13,16H2,1-5H3,(H,41,42,49)/t26-,27+,34-/m0/s1
InChIKeyZKZULEZQACMAAI-MZXMJASYSA-N
XLogP6.44
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.69
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)c(F)cc3C)CC[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3ccc4nc(C)nn4c3)cc12.
What is the InChIKey of (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?
The InChIKey is ZKZULEZQACMAAI-MZXMJASYSA-N. The full InChI is InChI=1S/C35H33F4N7O3/c1-17-10-22(21-6-7-28-40-20(4)43-45(28)14-21)12-23-24(19(3)47)15-44(30(17)23)16-29(48)46-26(8-9-34(5)13-27(34)46)33(49)42-32-18(2)11-25(36)31(41-32)35(37,38)39/h6-7,10-12,14-15,26-27H,8-9,13,16H2,1-5H3,(H,41,42,49)/t26-,27+,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 675.69 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167316748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).