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

C26H25FN6O — CID 118626748

IUPAC4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[[(3R)-pyrrolidin-3-yl]methyl]pyrrole-2-carboxamide
SMILESCn1cc2cc(-c3c(-c4ccc(C#N)c(F)c4)cc(C(=O)NC[C@@H]4CCNC4)n3C)ccc2n1
InChIInChI=1S/C26H25FN6O/c1-32-15-20-9-18(5-6-23(20)31-32)25-21(17-3-4-19(12-28)22(27)10-17)11-24(33(25)2)26(34)30-14-16-7-8-29-13-16/h3-6,9-11,15-16,29H,7-8,13-14H2,1-2H3,(H,30,34)/t16-/m1/s1
InChIKeyDMEQNONMPGLAFT-MRXNPFEDSA-N
MW456.53 g/mol
LogP3.60
Rot. Bonds5

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

4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[[(3R)-pyrrolidin-3-yl]methyl]pyrrole-2-carboxamide (PubChem CID 118626748) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[[(3R)-pyrrolidin-3-yl]methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[[(3R)-pyrrolidin-3-yl]methyl]pyrrole-2-carboxamide
PubChem CID118626748
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[[(3R)-pyrrolidin-3-yl]methyl]pyrrole-2-carboxamide
SMILESCn1cc2cc(-c3c(-c4ccc(C#N)c(F)c4)cc(C(=O)NC[C@@H]4CCNC4)n3C)ccc2n1
InChIInChI=1S/C26H25FN6O/c1-32-15-20-9-18(5-6-23(20)31-32)25-21(17-3-4-19(12-28)22(27)10-17)11-24(33(25)2)26(34)30-14-16-7-8-29-13-16/h3-6,9-11,15-16,29H,7-8,13-14H2,1-2H3,(H,30,34)/t16-/m1/s1
InChIKeyDMEQNONMPGLAFT-MRXNPFEDSA-N
XLogP3.60
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.60
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]methyl]pyrrole-2-carboxamide?
The IUPAC name of 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[[(3R)-pyrrolidin-3-yl]methyl]pyrrole-2-carboxamide (CID 118626748) is 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[[(3R)-pyrrolidin-3-yl]methyl]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]methyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[[(3R)-pyrrolidin-3-yl]methyl]pyrrole-2-carboxamide is Cn1cc2cc(-c3c(-c4ccc(C#N)c(F)c4)cc(C(=O)NC[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]methyl]pyrrole-2-carboxamide?
The InChIKey is DMEQNONMPGLAFT-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-32-15-20-9-18(5-6-23(20)31-32)25-21(17-3-4-19(12-28)22(27)10-17)11-24(33(25)2)26(34)30-14-16-7-8-29-13-16/h3-6,9-11,15-16,29H,7-8,13-14H2,1-2H3,(H,30,34)/t16-/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]methyl]pyrrole-2-carboxamide?
4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)-N-[[(3R)-pyrrolidin-3-yl]methyl]pyrrole-2-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 3.60, 5 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]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 118626748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).