(1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C34H27ClFN5O3 — CID 118323642

IUPAC(1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C34H27ClFN5O3/c1-19(42)26-16-40(29-10-9-20(11-25(26)29)22-14-37-18-38-15-22)17-32(43)41-30-12-21(30)13-31(41)34(44)39-28-8-4-6-24(33(28)36)23-5-2-3-7-27(23)35/h2-11,14-16,18,21,30-31H,12-13,17H2,1H3,(H,39,44)/t21-,30-,31+/m1/s1
InChIKeyXXCXEZAYRGRRQN-TUJMVGRMSA-N
MW608.07 g/mol
LogP6.39
Rot. Bonds7

About (1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118323642) has the molecular formula C34H27ClFN5O3 and a molecular weight of 608.07 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118323642
Molecular FormulaC34H27ClFN5O3
Molecular Weight608.07 g/mol
Exact Mass607.18
IUPAC Name(1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C34H27ClFN5O3/c1-19(42)26-16-40(29-10-9-20(11-25(26)29)22-14-37-18-38-15-22)17-32(43)41-30-12-21(30)13-31(41)34(44)39-28-8-4-6-24(33(28)36)23-5-2-3-7-27(23)35/h2-11,14-16,18,21,30-31H,12-13,17H2,1H3,(H,39,44)/t21-,30-,31+/m1/s1
InChIKeyXXCXEZAYRGRRQN-TUJMVGRMSA-N
XLogP6.39
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.07
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-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-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118323642) is (1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cncnc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is XXCXEZAYRGRRQN-TUJMVGRMSA-N. The full InChI is InChI=1S/C34H27ClFN5O3/c1-19(42)26-16-40(29-10-9-20(11-25(26)29)22-14-37-18-38-15-22)17-32(43)41-30-12-21(30)13-31(41)34(44)39-28-8-4-6-24(33(28)36)23-5-2-3-7-27(23)35/h2-11,14-16,18,21,30-31H,12-13,17H2,1H3,(H,39,44)/t21-,30-,31+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 608.07 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118323642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).