1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide

C24H21ClFN7O — CID 135326440

IUPAC1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide
SMILESCN1CC[C@H](NC(=O)c2cn(-c3ccc4nn(C)c(Cl)c4c3)c(-c3ccc(C#N)c(F)c3)n2)C1
InChIInChI=1S/C24H21ClFN7O/c1-31-8-7-16(12-31)28-24(34)21-13-33(17-5-6-20-18(10-17)22(25)32(2)30-20)23(29-21)14-3-4-15(11-27)19(26)9-14/h3-6,9-10,13,16H,7-8,12H2,1-2H3,(H,28,34)/t16-/m0/s1
InChIKeyJTBNQRPMNYINPQ-INIZCTEOSA-N
MW477.93 g/mol
LogP3.52
Rot. Bonds4

About 1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide

1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide (PubChem CID 135326440) has the molecular formula C24H21ClFN7O and a molecular weight of 477.93 g/mol. Its IUPAC name is 1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide
PubChem CID135326440
Molecular FormulaC24H21ClFN7O
Molecular Weight477.93 g/mol
Exact Mass477.15
IUPAC Name1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide
SMILESCN1CC[C@H](NC(=O)c2cn(-c3ccc4nn(C)c(Cl)c4c3)c(-c3ccc(C#N)c(F)c3)n2)C1
InChIInChI=1S/C24H21ClFN7O/c1-31-8-7-16(12-31)28-24(34)21-13-33(17-5-6-20-18(10-17)22(25)32(2)30-20)23(29-21)14-3-4-15(11-27)19(26)9-14/h3-6,9-10,13,16H,7-8,12H2,1-2H3,(H,28,34)/t16-/m0/s1
InChIKeyJTBNQRPMNYINPQ-INIZCTEOSA-N
XLogP3.52
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide (CID 135326440) is 1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide is CN1CC[C@H](NC(=O)c2cn(-c3ccc4nn(C)c(Cl)c4c3)c(-c3ccc(C#N)c(F)c3)n2)C1.
What is the InChIKey of 1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide?
The InChIKey is JTBNQRPMNYINPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21ClFN7O/c1-31-8-7-16(12-31)28-24(34)21-13-33(17-5-6-20-18(10-17)22(25)32(2)30-20)23(29-21)14-3-4-15(11-27)19(26)9-14/h3-6,9-10,13,16H,7-8,12H2,1-2H3,(H,28,34)/t16-/m0/s1.
What are the key properties of 1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide?
1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide has a molecular weight of 477.93 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylindazol-5-yl)-2-(4-cyano-3-fluorophenyl)-N-[(3S)-1-methylpyrrolidin-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 135326440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).