2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide

C33H37F4N5O3 — CID 172675555

IUPAC2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCc1c(C(=O)C2CCN(C(=O)[C@H]3NC[C@@H]4C[C@@H]43)CC2)c2ccncc2n1-c1ccc(F)cc1C(=O)N(C(C)C)C(C)C(F)(F)F
InChIInChI=1S/C33H37F4N5O3/c1-17(2)41(19(4)33(35,36)37)31(44)25-14-22(34)5-6-26(25)42-18(3)28(23-7-10-38-16-27(23)42)30(43)20-8-11-40(12-9-20)32(45)29-24-13-21(24)15-39-29/h5-7,10,14,16-17,19-21,24,29,39H,8-9,11-13,15H2,1-4H3/t19?,21-,24-,29-/m0/s1
InChIKeyYIOAUJAJDBBFRC-YYNDNBEDSA-N
MW627.68 g/mol
LogP5.30
Rot. Bonds7

About 2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide

2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide (PubChem CID 172675555) has the molecular formula C33H37F4N5O3 and a molecular weight of 627.68 g/mol. Its IUPAC name is 2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide.

Molecular Properties

Compound Name2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide
PubChem CID172675555
Molecular FormulaC33H37F4N5O3
Molecular Weight627.68 g/mol
Exact Mass627.28
IUPAC Name2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCc1c(C(=O)C2CCN(C(=O)[C@H]3NC[C@@H]4C[C@@H]43)CC2)c2ccncc2n1-c1ccc(F)cc1C(=O)N(C(C)C)C(C)C(F)(F)F
InChIInChI=1S/C33H37F4N5O3/c1-17(2)41(19(4)33(35,36)37)31(44)25-14-22(34)5-6-26(25)42-18(3)28(23-7-10-38-16-27(23)42)30(43)20-8-11-40(12-9-20)32(45)29-24-13-21(24)15-39-29/h5-7,10,14,16-17,19-21,24,29,39H,8-9,11-13,15H2,1-4H3/t19?,21-,24-,29-/m0/s1
InChIKeyYIOAUJAJDBBFRC-YYNDNBEDSA-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-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide?
The IUPAC name of 2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide (CID 172675555) is 2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide.
What is the SMILES notation for 2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide?
The canonical SMILES for 2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide is Cc1c(C(=O)C2CCN(C(=O)[C@H]3NC[C@@H]4C[C@@H]43)CC2)c2ccncc2n1-c1ccc(F)cc1C(=O)N(C(C)C)C(C)C(F)(F)F.
What is the InChIKey of 2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide?
The InChIKey is YIOAUJAJDBBFRC-YYNDNBEDSA-N. The full InChI is InChI=1S/C33H37F4N5O3/c1-17(2)41(19(4)33(35,36)37)31(44)25-14-22(34)5-6-26(25)42-18(3)28(23-7-10-38-16-27(23)42)30(43)20-8-11-40(12-9-20)32(45)29-24-13-21(24)15-39-29/h5-7,10,14,16-17,19-21,24,29,39H,8-9,11-13,15H2,1-4H3/t19?,21-,24-,29-/m0/s1.
What are the key properties of 2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide?
2-[3-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)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-[1-[(1S,2S,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-(1,1,1-trifluoropropan-2-yl)benzamide is sourced from PubChem (CID 172675555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).