(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H27ClF3N7O3 — CID 176786637

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3Cl)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C32H27ClF3N7O3/c1-16-8-27-37-12-19(13-42(27)40-16)18-4-6-23-20(9-18)21(17(2)44)14-41(23)15-28(45)43-24(10-31(3)11-26(31)43)30(46)39-29-22(33)5-7-25(38-29)32(34,35)36/h4-9,12-14,24,26H,10-11,15H2,1-3H3,(H,38,39,46)/t24-,26+,31-/m0/s1
InChIKeyMFVNPDUFJSCCOH-DHUXRJIASA-N
MW650.06 g/mol
LogP5.95
Rot. Bonds6

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 176786637) has the molecular formula C32H27ClF3N7O3 and a molecular weight of 650.06 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID176786637
Molecular FormulaC32H27ClF3N7O3
Molecular Weight650.06 g/mol
Exact Mass649.18
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3Cl)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C32H27ClF3N7O3/c1-16-8-27-37-12-19(13-42(27)40-16)18-4-6-23-20(9-18)21(17(2)44)14-41(23)15-28(45)43-24(10-31(3)11-26(31)43)30(46)39-29-22(33)5-7-25(38-29)32(34,35)36/h4-9,12-14,24,26H,10-11,15H2,1-3H3,(H,38,39,46)/t24-,26+,31-/m0/s1
InChIKeyMFVNPDUFJSCCOH-DHUXRJIASA-N
XLogP5.95
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.06
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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 156837621
(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
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-6,6-dideuterio-5-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176786698
(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
(1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide
CID 167316810
1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 168939109
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126654072
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169052545
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 156837438
(1R,3S,5R)-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]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 156837586
(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
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167316666

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 176786637) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3Cl)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MFVNPDUFJSCCOH-DHUXRJIASA-N. The full InChI is InChI=1S/C32H27ClF3N7O3/c1-16-8-27-37-12-19(13-42(27)40-16)18-4-6-23-20(9-18)21(17(2)44)14-41(23)15-28(45)43-24(10-31(3)11-26(31)43)30(46)39-29-22(33)5-7-25(38-29)32(34,35)36/h4-9,12-14,24,26H,10-11,15H2,1-3H3,(H,38,39,46)/t24-,26+,31-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 650.06 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 176786637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).