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

C27H31FN4O2 — CID 23728771

IUPAC6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESCOCCN(C(=O)c1ccc(-c2cccc(F)c2)nc1)c1ccc(CN2CCN[C@@H](C)C2)cc1
InChIInChI=1S/C27H31FN4O2/c1-20-18-31(13-12-29-20)19-21-6-9-25(10-7-21)32(14-15-34-2)27(33)23-8-11-26(30-17-23)22-4-3-5-24(28)16-22/h3-11,16-17,20,29H,12-15,18-19H2,1-2H3/t20-/m0/s1
InChIKeyXGSXSNHFZRMBKK-FQEVSTJZSA-N
MW462.57 g/mol
LogP3.97
Rot. Bonds8

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

6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 23728771) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
PubChem CID23728771
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESCOCCN(C(=O)c1ccc(-c2cccc(F)c2)nc1)c1ccc(CN2CCN[C@@H](C)C2)cc1
InChIInChI=1S/C27H31FN4O2/c1-20-18-31(13-12-29-20)19-21-6-9-25(10-7-21)32(14-15-34-2)27(33)23-8-11-26(30-17-23)22-4-3-5-24(28)16-22/h3-11,16-17,20,29H,12-15,18-19H2,1-2H3/t20-/m0/s1
InChIKeyXGSXSNHFZRMBKK-FQEVSTJZSA-N
XLogP3.97
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (CID 23728771) is 6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is COCCN(C(=O)c1ccc(-c2cccc(F)c2)nc1)c1ccc(CN2CCN[C@@H](C)C2)cc1.
What is the InChIKey of 6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is XGSXSNHFZRMBKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-20-18-31(13-12-29-20)19-21-6-9-25(10-7-21)32(14-15-34-2)27(33)23-8-11-26(30-17-23)22-4-3-5-24(28)16-22/h3-11,16-17,20,29H,12-15,18-19H2,1-2H3/t20-/m0/s1.
What are the key properties of 6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23728771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).