[4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

C25H18ClF4N7O — CID 71200135

IUPAC[4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(C(F)(F)F)nc1)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C25H18ClF4N7O/c26-19-13-31-6-5-18(19)22-21(15-1-3-17(27)4-2-15)32-14-20(35-22)36-7-9-37(10-8-36)23(38)16-11-33-24(34-12-16)25(28,29)30/h1-6,11-14H,7-10H2
InChIKeyWLYDDMNVZUVTEU-UHFFFAOYSA-N
MW543.91 g/mol
LogP4.77
Rot. Bonds4

About [4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

[4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 71200135) has the molecular formula C25H18ClF4N7O and a molecular weight of 543.91 g/mol. Its IUPAC name is [4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID71200135
Molecular FormulaC25H18ClF4N7O
Molecular Weight543.91 g/mol
Exact Mass543.12
IUPAC Name[4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(C(F)(F)F)nc1)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C25H18ClF4N7O/c26-19-13-31-6-5-18(19)22-21(15-1-3-17(27)4-2-15)32-14-20(35-22)36-7-9-37(10-8-36)23(38)16-11-33-24(34-12-16)25(28,29)30/h1-6,11-14H,7-10H2
InChIKeyWLYDDMNVZUVTEU-UHFFFAOYSA-N
XLogP4.77
TPSA88.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.91
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 143313654
[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 89365600
1-[4-[6-(3-amino-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 89365452
1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone
CID 143313745
[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(4-fluoro-3-pyridinyl)methanone
CID 71200150
2-amino-1-[4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]butan-1-ol
CID 143313538
N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylpropanamide
CID 24857903
1-[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]propan-1-one
CID 71200253
[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 143313564
1-[4-[6-(3-chloro-4-pyridinyl)-5-(4-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 143313537
N-[1-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-3-methoxypropanamide
CID 71199918
(2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide
CID 143313549

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 71200135) is [4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is O=C(c1cnc(C(F)(F)F)nc1)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of [4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is WLYDDMNVZUVTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF4N7O/c26-19-13-31-6-5-18(19)22-21(15-1-3-17(27)4-2-15)32-14-20(35-22)36-7-9-37(10-8-36)23(38)16-11-33-24(34-12-16)25(28,29)30/h1-6,11-14H,7-10H2.
What are the key properties of [4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
[4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 543.91 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 71200135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).