2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide

C23H21F2N5O2 — CID 135326463

IUPAC2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N[C@@H]3CCNC3)c2C)cc1F
InChIInChI=1S/C23H21F2N5O2/c1-13-21(23(31)28-16-7-8-27-12-16)29-22(14-3-4-15(11-26)18(24)9-14)30(13)17-5-6-20(32-2)19(25)10-17/h3-6,9-10,16,27H,7-8,12H2,1-2H3,(H,28,31)/t16-/m1/s1
InChIKeyGYDYOOJQKWHDME-MRXNPFEDSA-N
MW437.45 g/mol
LogP3.10
Rot. Bonds5

About 2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide

2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide (PubChem CID 135326463) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide
PubChem CID135326463
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N[C@@H]3CCNC3)c2C)cc1F
InChIInChI=1S/C23H21F2N5O2/c1-13-21(23(31)28-16-7-8-27-12-16)29-22(14-3-4-15(11-26)18(24)9-14)30(13)17-5-6-20(32-2)19(25)10-17/h3-6,9-10,16,27H,7-8,12H2,1-2H3,(H,28,31)/t16-/m1/s1
InChIKeyGYDYOOJQKWHDME-MRXNPFEDSA-N
XLogP3.10
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide?
The IUPAC name of 2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide (CID 135326463) is 2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide is COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N[C@@H]3CCNC3)c2C)cc1F.
What is the InChIKey of 2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide?
The InChIKey is GYDYOOJQKWHDME-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-13-21(23(31)28-16-7-8-27-12-16)29-22(14-3-4-15(11-26)18(24)9-14)30(13)17-5-6-20(32-2)19(25)10-17/h3-6,9-10,16,27H,7-8,12H2,1-2H3,(H,28,31)/t16-/m1/s1.
What are the key properties of 2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide?
2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 135326463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).