4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide

C25H23FN6O — CID 118642937

IUPAC4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide
SMILESCn1cc2cc(-c3c(-c4ccc(C#N)c(F)c4)cc(C(=O)N[C@@H]4CCNC4)n3C)ccc2n1
InChIInChI=1S/C25H23FN6O/c1-31-14-18-9-16(5-6-22(18)30-31)24-20(15-3-4-17(12-27)21(26)10-15)11-23(32(24)2)25(33)29-19-7-8-28-13-19/h3-6,9-11,14,19,28H,7-8,13H2,1-2H3,(H,29,33)/t19-/m1/s1
InChIKeyUYNKXVWDFIPRJA-LJQANCHMSA-N
MW442.50 g/mol
LogP3.35
Rot. Bonds4

About 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide

4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide (PubChem CID 118642937) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide
PubChem CID118642937
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide
SMILESCn1cc2cc(-c3c(-c4ccc(C#N)c(F)c4)cc(C(=O)N[C@@H]4CCNC4)n3C)ccc2n1
InChIInChI=1S/C25H23FN6O/c1-31-14-18-9-16(5-6-22(18)30-31)24-20(15-3-4-17(12-27)21(26)10-15)11-23(32(24)2)25(33)29-19-7-8-28-13-19/h3-6,9-11,14,19,28H,7-8,13H2,1-2H3,(H,29,33)/t19-/m1/s1
InChIKeyUYNKXVWDFIPRJA-LJQANCHMSA-N
XLogP3.35
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide?
The IUPAC name of 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide (CID 118642937) is 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide is Cn1cc2cc(-c3c(-c4ccc(C#N)c(F)c4)cc(C(=O)N[C@@H]4CCNC4)n3C)ccc2n1.
What is the InChIKey of 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide?
The InChIKey is UYNKXVWDFIPRJA-LJQANCHMSA-N. The full InChI is InChI=1S/C25H23FN6O/c1-31-14-18-9-16(5-6-22(18)30-31)24-20(15-3-4-17(12-27)21(26)10-15)11-23(32(24)2)25(33)29-19-7-8-28-13-19/h3-6,9-11,14,19,28H,7-8,13H2,1-2H3,(H,29,33)/t19-/m1/s1.
What are the key properties of 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide?
4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 118642937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).