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

C35H29ClFN5O4 — CID 118323539

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1
InChIInChI=1S/C35H29ClFN5O4/c1-19(43)26-17-41(29-11-10-20(12-25(26)29)22-15-38-35(46-2)39-16-22)18-32(44)42-30-13-21(30)14-31(42)34(45)40-28-9-5-7-24(33(28)37)23-6-3-4-8-27(23)36/h3-12,15-17,21,30-31H,13-14,18H2,1-2H3,(H,40,45)/t21-,30-,31+/m1/s1
InChIKeyLXBXOMDOYZSHFZ-TUJMVGRMSA-N
MW638.10 g/mol
LogP6.40
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-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-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118323539) has the molecular formula C35H29ClFN5O4 and a molecular weight of 638.10 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-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-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118323539
Molecular FormulaC35H29ClFN5O4
Molecular Weight638.10 g/mol
Exact Mass637.19
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1
InChIInChI=1S/C35H29ClFN5O4/c1-19(43)26-17-41(29-11-10-20(12-25(26)29)22-15-38-35(46-2)39-16-22)18-32(44)42-30-13-21(30)14-31(42)34(45)40-28-9-5-7-24(33(28)37)23-6-3-4-8-27(23)36/h3-12,15-17,21,30-31H,13-14,18H2,1-2H3,(H,40,45)/t21-,30-,31+/m1/s1
InChIKeyLXBXOMDOYZSHFZ-TUJMVGRMSA-N
XLogP6.40
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.10
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-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-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118323539) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-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-(2-methoxypyrimidin-5-yl)indol-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-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is LXBXOMDOYZSHFZ-TUJMVGRMSA-N. The full InChI is InChI=1S/C35H29ClFN5O4/c1-19(43)26-17-41(29-11-10-20(12-25(26)29)22-15-38-35(46-2)39-16-22)18-32(44)42-30-13-21(30)14-31(42)34(45)40-28-9-5-7-24(33(28)37)23-6-3-4-8-27(23)36/h3-12,15-17,21,30-31H,13-14,18H2,1-2H3,(H,40,45)/t21-,30-,31+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-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-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 638.10 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118323539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).