2-[3-[(2R,4R)-1-[(1S,2R,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 172675552

IUPAC2-[3-[(2R,4R)-1-[(1S,2R,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
SMILESCc1c(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
InChIInChI=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-/m1/s1
InChIKeyBCNGXMJGIYZPSQ-MVPUMDMDSA-N
MW627.68 g/mol
LogP5.30
Rot. Bonds7

About 2-[3-[(2R,4R)-1-[(1S,2R,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-[(2R,4R)-1-[(1S,2R,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 172675552) has the molecular formula C33H37F4N5O3 and a molecular weight of 627.68 g/mol. Its IUPAC name is 2-[3-[(2R,4R)-1-[(1S,2R,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 Name2-[3-[(2R,4R)-1-[(1S,2R,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 CID172675552
Molecular FormulaC33H37F4N5O3
Molecular Weight627.68 g/mol
Exact Mass627.28
IUPAC Name2-[3-[(2R,4R)-1-[(1S,2R,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
SMILESCc1c(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
InChIInChI=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-/m1/s1
InChIKeyBCNGXMJGIYZPSQ-MVPUMDMDSA-N
XLogP5.30
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(2R,4R)-1-[(1S,2R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,4R)-1-[(1S,2R,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-[(2R,4R)-1-[(1S,2R,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 172675552) is 2-[3-[(2R,4R)-1-[(1S,2R,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-[(2R,4R)-1-[(1S,2R,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-[(2R,4R)-1-[(1S,2R,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-[(2R,4R)-1-[(1S,2R,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-MVPUMDMDSA-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-/m1/s1.
What are the key properties of 2-[3-[(2R,4R)-1-[(1S,2R,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-[(2R,4R)-1-[(1S,2R,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-[(2R,4R)-1-[(1S,2R,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 172675552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).