(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H32F3N7O4 — CID 156837454

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOCc1ccc(C(F)(F)F)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(-c3cnc(C)nc3)nc(C)c21
InChIInChI=1S/C32H32F3N7O4/c1-16-28-21(8-23(38-16)20-11-36-18(3)37-12-20)22(17(2)43)13-41(28)14-27(44)42-24(9-31(4)10-26(31)42)30(45)40-29-19(15-46-5)6-7-25(39-29)32(33,34)35/h6-8,11-13,24,26H,9-10,14-15H2,1-5H3,(H,39,40,45)/t24-,26+,31-/m0/s1
InChIKeyJWUGHDKUVSBNJX-DHUXRJIASA-N
MW635.65 g/mol
LogP4.89
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 156837454) has the molecular formula C32H32F3N7O4 and a molecular weight of 635.65 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-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-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID156837454
Molecular FormulaC32H32F3N7O4
Molecular Weight635.65 g/mol
Exact Mass635.25
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOCc1ccc(C(F)(F)F)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(-c3cnc(C)nc3)nc(C)c21
InChIInChI=1S/C32H32F3N7O4/c1-16-28-21(8-23(38-16)20-11-36-18(3)37-12-20)22(17(2)43)13-41(28)14-27(44)42-24(9-31(4)10-26(31)42)30(45)40-29-19(15-46-5)6-7-25(39-29)32(33,34)35/h6-8,11-13,24,26H,9-10,14-15H2,1-5H3,(H,39,40,45)/t24-,26+,31-/m0/s1
InChIKeyJWUGHDKUVSBNJX-DHUXRJIASA-N
XLogP4.89
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-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-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-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-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 156837454) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-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-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-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-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is COCc1ccc(C(F)(F)F)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(-c3cnc(C)nc3)nc(C)c21.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is JWUGHDKUVSBNJX-DHUXRJIASA-N. The full InChI is InChI=1S/C32H32F3N7O4/c1-16-28-21(8-23(38-16)20-11-36-18(3)37-12-20)22(17(2)43)13-41(28)14-27(44)42-24(9-31(4)10-26(31)42)30(45)40-29-19(15-46-5)6-7-25(39-29)32(33,34)35/h6-8,11-13,24,26H,9-10,14-15H2,1-5H3,(H,39,40,45)/t24-,26+,31-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 635.65 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 156837454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).