[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone

C25H18ClF3N6O — CID 71200150

IUPAC[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cnccc1F)N1CCN(c2cnc(-c3ccc(F)cc3F)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C25H18ClF3N6O/c26-19-13-31-5-3-16(19)24-23(17-2-1-15(27)11-21(17)29)32-14-22(33-24)34-7-9-35(10-8-34)25(36)18-12-30-6-4-20(18)28/h1-6,11-14H,7-10H2
InChIKeyQNLRTHCKPABASL-UHFFFAOYSA-N
MW510.91 g/mol
LogP4.63
Rot. Bonds4

About [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone

[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone (PubChem CID 71200150) has the molecular formula C25H18ClF3N6O and a molecular weight of 510.91 g/mol. Its IUPAC name is [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone
PubChem CID71200150
Molecular FormulaC25H18ClF3N6O
Molecular Weight510.91 g/mol
Exact Mass510.12
IUPAC Name[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cnccc1F)N1CCN(c2cnc(-c3ccc(F)cc3F)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C25H18ClF3N6O/c26-19-13-31-5-3-16(19)24-23(17-2-1-15(27)11-21(17)29)32-14-22(33-24)34-7-9-35(10-8-34)25(36)18-12-30-6-4-20(18)28/h1-6,11-14H,7-10H2
InChIKeyQNLRTHCKPABASL-UHFFFAOYSA-N
XLogP4.63
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.91
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone?
The IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone (CID 71200150) is [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone?
The canonical SMILES for [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone is O=C(c1cnccc1F)N1CCN(c2cnc(-c3ccc(F)cc3F)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone?
The InChIKey is QNLRTHCKPABASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O/c26-19-13-31-5-3-16(19)24-23(17-2-1-15(27)11-21(17)29)32-14-22(33-24)34-7-9-35(10-8-34)25(36)18-12-30-6-4-20(18)28/h1-6,11-14H,7-10H2.
What are the key properties of [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone?
[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone has a molecular weight of 510.91 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 71200150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).