6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide

C27H31FN4O — CID 23728769

IUPAC6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)N(C(=O)c1ccc(-c2cccc(F)c2)nc1)c1ccc(CN2CCN[C@@H](C)C2)cc1
InChIInChI=1S/C27H31FN4O/c1-19(2)32(25-10-7-21(8-11-25)18-31-14-13-29-20(3)17-31)27(33)23-9-12-26(30-16-23)22-5-4-6-24(28)15-22/h4-12,15-16,19-20,29H,13-14,17-18H2,1-3H3/t20-/m0/s1
InChIKeyUIUXAOAOXMNEQW-FQEVSTJZSA-N
MW446.57 g/mol
LogP4.74
Rot. Bonds6

About 6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide

6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 23728769) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide
PubChem CID23728769
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC Name6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)N(C(=O)c1ccc(-c2cccc(F)c2)nc1)c1ccc(CN2CCN[C@@H](C)C2)cc1
InChIInChI=1S/C27H31FN4O/c1-19(2)32(25-10-7-21(8-11-25)18-31-14-13-29-20(3)17-31)27(33)23-9-12-26(30-16-23)22-5-4-6-24(28)15-22/h4-12,15-16,19-20,29H,13-14,17-18H2,1-3H3/t20-/m0/s1
InChIKeyUIUXAOAOXMNEQW-FQEVSTJZSA-N
XLogP4.74
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide (CID 23728769) is 6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide is CC(C)N(C(=O)c1ccc(-c2cccc(F)c2)nc1)c1ccc(CN2CCN[C@@H](C)C2)cc1.
What is the InChIKey of 6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is UIUXAOAOXMNEQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31FN4O/c1-19(2)32(25-10-7-21(8-11-25)18-31-14-13-29-20(3)17-31)27(33)23-9-12-26(30-16-23)22-5-4-6-24(28)15-22/h4-12,15-16,19-20,29H,13-14,17-18H2,1-3H3/t20-/m0/s1.
What are the key properties of 6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide?
6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 23728769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).