N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide

C25H26F2N4O — CID 23728731

IUPACN-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4cccc(F)c4)nc3)cc2F)CCN1
InChIInChI=1S/C25H26F2N4O/c1-17-15-31(11-10-28-17)16-20-6-8-22(13-23(20)27)30(2)25(32)19-7-9-24(29-14-19)18-4-3-5-21(26)12-18/h3-9,12-14,17,28H,10-11,15-16H2,1-2H3/t17-/m0/s1
InChIKeySTJPOHAQXFNGCR-KRWDZBQOSA-N
MW436.51 g/mol
LogP4.10
Rot. Bonds5

About N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide

N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide (PubChem CID 23728731) has the molecular formula C25H26F2N4O and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide
PubChem CID23728731
Molecular FormulaC25H26F2N4O
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC NameN-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4cccc(F)c4)nc3)cc2F)CCN1
InChIInChI=1S/C25H26F2N4O/c1-17-15-31(11-10-28-17)16-20-6-8-22(13-23(20)27)30(2)25(32)19-7-9-24(29-14-19)18-4-3-5-21(26)12-18/h3-9,12-14,17,28H,10-11,15-16H2,1-2H3/t17-/m0/s1
InChIKeySTJPOHAQXFNGCR-KRWDZBQOSA-N
XLogP4.10
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide (CID 23728731) is N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4cccc(F)c4)nc3)cc2F)CCN1.
What is the InChIKey of N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide?
The InChIKey is STJPOHAQXFNGCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26F2N4O/c1-17-15-31(11-10-28-17)16-20-6-8-22(13-23(20)27)30(2)25(32)19-7-9-24(29-14-19)18-4-3-5-21(26)12-18/h3-9,12-14,17,28H,10-11,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide?
N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(3-fluorophenyl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 23728731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).