(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H25ClFN5O3 — CID 135221649

IUPAC(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3cc(Cl)c4[nH]ccc4c3)c2F)c2ccccc12
InChIInChI=1S/C31H25ClFN5O3/c1-16(39)29-21-5-2-3-8-24(21)37(36-29)15-27(40)38-25-13-19(25)14-26(38)31(41)35-23-7-4-6-20(28(23)33)18-11-17-9-10-34-30(17)22(32)12-18/h2-12,19,25-26,34H,13-15H2,1H3,(H,35,41)/t19-,25-,26+/m1/s1
InChIKeyQYWFOKBOHYVBDD-BAEUJYSMSA-N
MW570.02 g/mol
LogP5.81
Rot. Bonds6

About (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135221649) has the molecular formula C31H25ClFN5O3 and a molecular weight of 570.02 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135221649
Molecular FormulaC31H25ClFN5O3
Molecular Weight570.02 g/mol
Exact Mass569.16
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3cc(Cl)c4[nH]ccc4c3)c2F)c2ccccc12
InChIInChI=1S/C31H25ClFN5O3/c1-16(39)29-21-5-2-3-8-24(21)37(36-29)15-27(40)38-25-13-19(25)14-26(38)31(41)35-23-7-4-6-20(28(23)33)18-11-17-9-10-34-30(17)22(32)12-18/h2-12,19,25-26,34H,13-15H2,1H3,(H,35,41)/t19-,25-,26+/m1/s1
InChIKeyQYWFOKBOHYVBDD-BAEUJYSMSA-N
XLogP5.81
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.02
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-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-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135221649) is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3cc(Cl)c4[nH]ccc4c3)c2F)c2ccccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QYWFOKBOHYVBDD-BAEUJYSMSA-N. The full InChI is InChI=1S/C31H25ClFN5O3/c1-16(39)29-21-5-2-3-8-24(21)37(36-29)15-27(40)38-25-13-19(25)14-26(38)31(41)35-23-7-4-6-20(28(23)33)18-11-17-9-10-34-30(17)22(32)12-18/h2-12,19,25-26,34H,13-15H2,1H3,(H,35,41)/t19-,25-,26+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 570.02 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135221649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).