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

C₃₃H₃₇F₄N₅O₃ — CID 172675549

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

2-[3-[(2S,4R)-1-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]-2-methylpiperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 172675549) has the molecular formula C₃₃H₃₇F₄N₅O₃ and a molecular weight of 627.68 g/mol. Its IUPAC name is 2-[3-[(2S,4R)-1-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]-2-methylpiperidine-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 Name: 2-[3-[(2S,4R)-1-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]-2-methylpiperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 172675549
• Molecular Formula: C₃₃H₃₇F₄N₅O₃
• Molecular Weight: 627.68 g/mol
• Exact Mass: 627.28
• IUPAC Name: 2-[3-[(2S,4R)-1-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]-2-methylpiperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: Cc1c(C(=O)[C@@H]2CCN(C(=O)[C@H]3NC[C@@H]4C[C@@H]43)[C@@H](C)C2)c2ccncc2n1-c1ccc(F)cc1C(=O)N(CC(F)(F)F)C(C)C
• InChI: InChI=1S/C33H37F4N5O3/c1-17(2)41(16-33(35,36)37)31(44)25-13-22(34)5-6-26(25)42-19(4)28(23-7-9-38-15-27(23)42)30(43)20-8-10-40(18(3)11-20)32(45)29-24-12-21(24)14-39-29/h5-7,9,13,15,17-18,20-21,24,29,39H,8,10-12,14,16H2,1-4H3/t18-,20+,21-,24-,29-/m0/s1
• InChIKey: BCNGXMJGIYZPSQ-RECVVSNOSA-N
• XLogP: 5.30
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,4R)-1-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]-2-methylpiperidine-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-[(2S,4R)-1-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]-2-methylpiperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide (CID 172675549) is 2-[3-[(2S,4R)-1-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]-2-methylpiperidine-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-[(2S,4R)-1-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]-2-methylpiperidine-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-[(2S,4R)-1-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]-2-methylpiperidine-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)[C@@H]2CCN(C(=O)[C@H]3NC[C@@H]4C[C@@H]43)[C@@H](C)C2)c2ccncc2n1-c1ccc(F)cc1C(=O)N(CC(F)(F)F)C(C)C.

What is the InChIKey of 2-[3-[(2S,4R)-1-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]-2-methylpiperidine-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 BCNGXMJGIYZPSQ-RECVVSNOSA-N. The full InChI is InChI=1S/C33H37F4N5O3/c1-17(2)41(16-33(35,36)37)31(44)25-13-22(34)5-6-26(25)42-19(4)28(23-7-9-38-15-27(23)42)30(43)20-8-10-40(18(3)11-20)32(45)29-24-12-21(24)14-39-29/h5-7,9,13,15,17-18,20-21,24,29,39H,8,10-12,14,16H2,1-4H3/t18-,20+,21-,24-,29-/m0/s1.

What are the key properties of 2-[3-[(2S,4R)-1-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]-2-methylpiperidine-4-carbonyl]-2-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?

2-[3-[(2S,4R)-1-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]-2-methylpiperidine-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 627.68 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,4R)-1-[(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbonyl]-2-methylpiperidine-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 172675549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172675549 — identifiers, structure, computed properties (public domain)

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