N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide

C31H31ClFN5O4 — CID 155101311

IUPACN-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
SMILESCC(C)n1cc(-c2ccc(Cl)c(C[C@H](NC(=O)C3(F)CC3)C(=O)Nc3ccc(-c4cncn4C)c(O)c3)c2)ccc1=O
InChIInChI=1S/C31H31ClFN5O4/c1-18(2)38-16-20(5-9-28(38)40)19-4-8-24(32)21(12-19)13-25(36-30(42)31(33)10-11-31)29(41)35-22-6-7-23(27(39)14-22)26-15-34-17-37(26)3/h4-9,12,14-18,25,39H,10-11,13H2,1-3H3,(H,35,41)(H,36,42)/t25-/m0/s1
InChIKeyFPVIVDYZIGICLY-VWLOTQADSA-N
MW592.07 g/mol
LogP5.02
Rot. Bonds9

About N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide

N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 155101311) has the molecular formula C31H31ClFN5O4 and a molecular weight of 592.07 g/mol. Its IUPAC name is N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
PubChem CID155101311
Molecular FormulaC31H31ClFN5O4
Molecular Weight592.07 g/mol
Exact Mass591.20
IUPAC NameN-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
SMILESCC(C)n1cc(-c2ccc(Cl)c(C[C@H](NC(=O)C3(F)CC3)C(=O)Nc3ccc(-c4cncn4C)c(O)c3)c2)ccc1=O
InChIInChI=1S/C31H31ClFN5O4/c1-18(2)38-16-20(5-9-28(38)40)19-4-8-24(32)21(12-19)13-25(36-30(42)31(33)10-11-31)29(41)35-22-6-7-23(27(39)14-22)26-15-34-17-37(26)3/h4-9,12,14-18,25,39H,10-11,13H2,1-3H3,(H,35,41)(H,36,42)/t25-/m0/s1
InChIKeyFPVIVDYZIGICLY-VWLOTQADSA-N
XLogP5.02
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.07
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide (CID 155101311) is N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide is CC(C)n1cc(-c2ccc(Cl)c(C[C@H](NC(=O)C3(F)CC3)C(=O)Nc3ccc(-c4cncn4C)c(O)c3)c2)ccc1=O.
What is the InChIKey of N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is FPVIVDYZIGICLY-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31ClFN5O4/c1-18(2)38-16-20(5-9-28(38)40)19-4-8-24(32)21(12-19)13-25(36-30(42)31(33)10-11-31)29(41)35-22-6-7-23(27(39)14-22)26-15-34-17-37(26)3/h4-9,12,14-18,25,39H,10-11,13H2,1-3H3,(H,35,41)(H,36,42)/t25-/m0/s1.
What are the key properties of N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?
N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 592.07 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 155101311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).