2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide

C32H35F4N5O3 — CID 172675546

IUPAC2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1c(C(=O)C2CCN(C(=O)[C@@H]3NC[C@@H]4C[C@@H]43)CC2)c2ccncc2n1-c1ccc(F)cc1C(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C32H35F4N5O3/c1-17(2)40(16-32(34,35)36)30(43)24-13-21(33)4-5-25(24)41-18(3)27(22-6-9-37-15-26(22)41)29(42)19-7-10-39(11-8-19)31(44)28-23-12-20(23)14-38-28/h4-6,9,13,15,17,19-20,23,28,38H,7-8,10-12,14,16H2,1-3H3/t20-,23-,28+/m0/s1
InChIKeyRUXXEUKYRHIGEZ-JMFZDZGDSA-N
MW613.66 g/mol
LogP4.92
Rot. Bonds7

About 2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide

2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 172675546) has the molecular formula C32H35F4N5O3 and a molecular weight of 613.66 g/mol. Its IUPAC name is 2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID172675546
Molecular FormulaC32H35F4N5O3
Molecular Weight613.66 g/mol
Exact Mass613.27
IUPAC Name2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1c(C(=O)C2CCN(C(=O)[C@@H]3NC[C@@H]4C[C@@H]43)CC2)c2ccncc2n1-c1ccc(F)cc1C(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C32H35F4N5O3/c1-17(2)40(16-32(34,35)36)30(43)24-13-21(33)4-5-25(24)41-18(3)27(22-6-9-37-15-26(22)41)29(42)19-7-10-39(11-8-19)31(44)28-23-12-20(23)14-38-28/h4-6,9,13,15,17,19-20,23,28,38H,7-8,10-12,14,16H2,1-3H3/t20-,23-,28+/m0/s1
InChIKeyRUXXEUKYRHIGEZ-JMFZDZGDSA-N
XLogP4.92
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.66
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide (CID 172675546) is 2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide is Cc1c(C(=O)C2CCN(C(=O)[C@@H]3NC[C@@H]4C[C@@H]43)CC2)c2ccncc2n1-c1ccc(F)cc1C(=O)N(CC(F)(F)F)C(C)C.
What is the InChIKey of 2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is RUXXEUKYRHIGEZ-JMFZDZGDSA-N. The full InChI is InChI=1S/C32H35F4N5O3/c1-17(2)40(16-32(34,35)36)30(43)24-13-21(33)4-5-25(24)41-18(3)27(22-6-9-37-15-26(22)41)29(42)19-7-10-39(11-8-19)31(44)28-23-12-20(23)14-38-28/h4-6,9,13,15,17,19-20,23,28,38H,7-8,10-12,14,16H2,1-3H3/t20-,23-,28+/m0/s1.
What are the key properties of 2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?
2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 613.66 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]piperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 172675546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).