N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide

C23H22FN5O3 — CID 123717534

IUPACN-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide
SMILESCOc1cc(C(=O)N[C@@H](CC(=O)N(C)C#N)c2ccccc2C)nn1-c1ccccc1F
InChIInChI=1S/C23H22FN5O3/c1-15-8-4-5-9-16(15)18(12-21(30)28(2)14-25)26-23(31)19-13-22(32-3)29(27-19)20-11-7-6-10-17(20)24/h4-11,13,18H,12H2,1-3H3,(H,26,31)/t18-/m0/s1
InChIKeyVMXVWOWGTHSMGB-SFHVURJKSA-N
MW435.46 g/mol
LogP3.13
Rot. Bonds7

About N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide

N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide (PubChem CID 123717534) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide
PubChem CID123717534
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC NameN-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide
SMILESCOc1cc(C(=O)N[C@@H](CC(=O)N(C)C#N)c2ccccc2C)nn1-c1ccccc1F
InChIInChI=1S/C23H22FN5O3/c1-15-8-4-5-9-16(15)18(12-21(30)28(2)14-25)26-23(31)19-13-22(32-3)29(27-19)20-11-7-6-10-17(20)24/h4-11,13,18H,12H2,1-3H3,(H,26,31)/t18-/m0/s1
InChIKeyVMXVWOWGTHSMGB-SFHVURJKSA-N
XLogP3.13
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-3-(cyclopentylamino)-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide
CID 67379566
ethyl 4-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)butanoate
CID 163472725
(3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 90094194
(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 90093922
(3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
CID 90093749
(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362931
(3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 70665293
(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 71257428
3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid
CID 90094246
(3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 71257915
(3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362837
3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
CID 71257645

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide (CID 123717534) is N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide is COc1cc(C(=O)N[C@@H](CC(=O)N(C)C#N)c2ccccc2C)nn1-c1ccccc1F.
What is the InChIKey of N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide?
The InChIKey is VMXVWOWGTHSMGB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-15-8-4-5-9-16(15)18(12-21(30)28(2)14-25)26-23(31)19-13-22(32-3)29(27-19)20-11-7-6-10-17(20)24/h4-11,13,18H,12H2,1-3H3,(H,26,31)/t18-/m0/s1.
What are the key properties of N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide?
N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[cyano(methyl)amino]-1-(2-methylphenyl)-3-oxopropyl]-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxamide is sourced from PubChem (CID 123717534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).