N-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide

C25H26F2N4O2 — CID 23728694

IUPACN-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccc(F)cc4)nc3)c(F)c2)CCN1
InChIInChI=1S/C25H26F2N4O2/c1-17-15-31(12-11-28-17)16-18-3-9-23(22(27)13-18)30(2)25(32)19-4-10-24(29-14-19)33-21-7-5-20(26)6-8-21/h3-10,13-14,17,28H,11-12,15-16H2,1-2H3/t17-/m0/s1
InChIKeyDCXOEBJIPJYRGE-KRWDZBQOSA-N
MW452.51 g/mol
LogP4.22
Rot. Bonds6

About N-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide

N-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide (PubChem CID 23728694) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide
PubChem CID23728694
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC NameN-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccc(F)cc4)nc3)c(F)c2)CCN1
InChIInChI=1S/C25H26F2N4O2/c1-17-15-31(12-11-28-17)16-18-3-9-23(22(27)13-18)30(2)25(32)19-4-10-24(29-14-19)33-21-7-5-20(26)6-8-21/h3-10,13-14,17,28H,11-12,15-16H2,1-2H3/t17-/m0/s1
InChIKeyDCXOEBJIPJYRGE-KRWDZBQOSA-N
XLogP4.22
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide (CID 23728694) is N-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccc(F)cc4)nc3)c(F)c2)CCN1.
What is the InChIKey of N-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide?
The InChIKey is DCXOEBJIPJYRGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-17-15-31(12-11-28-17)16-18-3-9-23(22(27)13-18)30(2)25(32)19-4-10-24(29-14-19)33-21-7-5-20(26)6-8-21/h3-10,13-14,17,28H,11-12,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide?
N-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 23728694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).