3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide

C25H24ClFN4O4 — CID 159817892

IUPAC3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)CC(CO)c2cccc(Cl)c2F)c2ccccc21
InChIInChI=1S/C25H24ClFN4O4/c26-17-6-3-5-15(23(17)27)14(12-32)10-22(33)21-9-13-8-20(13)31(21)25(35)29-18-11-30(24(28)34)19-7-2-1-4-16(18)19/h1-7,11,13-14,20-21,32H,8-10,12H2,(H2,28,34)(H,29,35)/t13-,14?,20-,21+/m1/s1
InChIKeyNLVVXCHTZRKVDX-JFCYPMQRSA-N
MW498.94 g/mol
LogP4.09
Rot. Bonds6

About 3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide

3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide (PubChem CID 159817892) has the molecular formula C25H24ClFN4O4 and a molecular weight of 498.94 g/mol. Its IUPAC name is 3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide.

Molecular Properties

Compound Name3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
PubChem CID159817892
Molecular FormulaC25H24ClFN4O4
Molecular Weight498.94 g/mol
Exact Mass498.15
IUPAC Name3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)CC(CO)c2cccc(Cl)c2F)c2ccccc21
InChIInChI=1S/C25H24ClFN4O4/c26-17-6-3-5-15(23(17)27)14(12-32)10-22(33)21-9-13-8-20(13)31(21)25(35)29-18-11-30(24(28)34)19-7-2-1-4-16(18)19/h1-7,11,13-14,20-21,32H,8-10,12H2,(H2,28,34)(H,29,35)/t13-,14?,20-,21+/m1/s1
InChIKeyNLVVXCHTZRKVDX-JFCYPMQRSA-N
XLogP4.09
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 118796725
(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-chlorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71042575
(1R,3S,5R)-3-N-benzyl-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 118796730
ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate
CID 159838174
3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
CID 159931894
3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 157227470
(1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009720
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 72709723
(1R,3S,5R)-3-N-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009561
(2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide
CID 71042441
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide
CID 89216505
(2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide
CID 130322772

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide?
The IUPAC name of 3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide (CID 159817892) is 3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide.
What is the SMILES notation for 3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide?
The canonical SMILES for 3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide is NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)CC(CO)c2cccc(Cl)c2F)c2ccccc21.
What is the InChIKey of 3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide?
The InChIKey is NLVVXCHTZRKVDX-JFCYPMQRSA-N. The full InChI is InChI=1S/C25H24ClFN4O4/c26-17-6-3-5-15(23(17)27)14(12-32)10-22(33)21-9-13-8-20(13)31(21)25(35)29-18-11-30(24(28)34)19-7-2-1-4-16(18)19/h1-7,11,13-14,20-21,32H,8-10,12H2,(H2,28,34)(H,29,35)/t13-,14?,20-,21+/m1/s1.
What are the key properties of 3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide?
3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide has a molecular weight of 498.94 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide is sourced from PubChem (CID 159817892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).