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

C26H21ClF2N6O — CID 143313416

IUPAC(4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone
SMILESCc1cnccc1-c1nc(N2CCN(C(=O)c3cc(Cl)ccn3)CC2)cnc1-c1ccc(F)cc1F
InChIInChI=1S/C26H21ClF2N6O/c1-16-14-30-6-5-19(16)25-24(20-3-2-18(28)13-21(20)29)32-15-23(33-25)34-8-10-35(11-9-34)26(36)22-12-17(27)4-7-31-22/h2-7,12-15H,8-11H2,1H3
InChIKeyADKNCJAVSHLFJL-UHFFFAOYSA-N
MW506.94 g/mol
LogP4.80
Rot. Bonds4

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

(4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone (PubChem CID 143313416) has the molecular formula C26H21ClF2N6O and a molecular weight of 506.94 g/mol. Its IUPAC name is (4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone
PubChem CID143313416
Molecular FormulaC26H21ClF2N6O
Molecular Weight506.94 g/mol
Exact Mass506.14
IUPAC Name(4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone
SMILESCc1cnccc1-c1nc(N2CCN(C(=O)c3cc(Cl)ccn3)CC2)cnc1-c1ccc(F)cc1F
InChIInChI=1S/C26H21ClF2N6O/c1-16-14-30-6-5-19(16)25-24(20-3-2-18(28)13-21(20)29)32-15-23(33-25)34-8-10-35(11-9-34)26(36)22-12-17(27)4-7-31-22/h2-7,12-15H,8-11H2,1H3
InChIKeyADKNCJAVSHLFJL-UHFFFAOYSA-N
XLogP4.80
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone (CID 143313416) is (4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone is Cc1cnccc1-c1nc(N2CCN(C(=O)c3cc(Cl)ccn3)CC2)cnc1-c1ccc(F)cc1F.
What is the InChIKey of (4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone?
The InChIKey is ADKNCJAVSHLFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N6O/c1-16-14-30-6-5-19(16)25-24(20-3-2-18(28)13-21(20)29)32-15-23(33-25)34-8-10-35(11-9-34)26(36)22-12-17(27)4-7-31-22/h2-7,12-15H,8-11H2,1H3.
What are the key properties of (4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone?
(4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone has a molecular weight of 506.94 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-pyridinyl)-[4-[5-(2,4-difluorophenyl)-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 143313416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).