N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide

C28H28FN5O — CID 3011394

IUPACN-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide
SMILESCc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1
InChIInChI=1S/C28H28FN5O/c1-21-24(20-32-15-17-33(18-16-32)26-9-7-25(29)8-10-26)19-27(22-5-3-2-4-6-22)34(21)31-28(35)23-11-13-30-14-12-23/h2-14,19H,15-18,20H2,1H3,(H,31,35)
InChIKeyLFVKVWAUVNIBOV-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.70
Rot. Bonds6

About N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide

N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide (PubChem CID 3011394) has the molecular formula C28H28FN5O and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide
PubChem CID3011394
Molecular FormulaC28H28FN5O
Molecular Weight469.56 g/mol
Exact Mass469.23
IUPAC NameN-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide
SMILESCc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1
InChIInChI=1S/C28H28FN5O/c1-21-24(20-32-15-17-33(18-16-32)26-9-7-25(29)8-10-26)19-27(22-5-3-2-4-6-22)34(21)31-28(35)23-11-13-30-14-12-23/h2-14,19H,15-18,20H2,1H3,(H,31,35)
InChIKeyLFVKVWAUVNIBOV-UHFFFAOYSA-N
XLogP4.70
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide (CID 3011394) is N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide is Cc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1.
What is the InChIKey of N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide?
The InChIKey is LFVKVWAUVNIBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O/c1-21-24(20-32-15-17-33(18-16-32)26-9-7-25(29)8-10-26)19-27(22-5-3-2-4-6-22)34(21)31-28(35)23-11-13-30-14-12-23/h2-14,19H,15-18,20H2,1H3,(H,31,35).
What are the key properties of N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide?
N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 3011394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).