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

C26H21ClF2N6O — CID 71199816

IUPAC[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCN(c3cnc(-c4ccc(F)cc4F)c(-c4ccncc4Cl)n3)CC2)n1
InChIInChI=1S/C26H21ClF2N6O/c1-16-3-2-4-22(32-16)26(36)35-11-9-34(10-12-35)23-15-31-24(19-6-5-17(28)13-21(19)29)25(33-23)18-7-8-30-14-20(18)27/h2-8,13-15H,9-12H2,1H3
InChIKeyFNNUYTHDGFHNBF-UHFFFAOYSA-N
MW506.94 g/mol
LogP4.80
Rot. Bonds4

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

[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 71199816) has the molecular formula C26H21ClF2N6O and a molecular weight of 506.94 g/mol. Its IUPAC name is [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
PubChem CID71199816
Molecular FormulaC26H21ClF2N6O
Molecular Weight506.94 g/mol
Exact Mass506.14
IUPAC Name[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCN(c3cnc(-c4ccc(F)cc4F)c(-c4ccncc4Cl)n3)CC2)n1
InChIInChI=1S/C26H21ClF2N6O/c1-16-3-2-4-22(32-16)26(36)35-11-9-34(10-12-35)23-15-31-24(19-6-5-17(28)13-21(19)29)25(33-23)18-7-8-30-14-20(18)27/h2-8,13-15H,9-12H2,1H3
InChIKeyFNNUYTHDGFHNBF-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-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone?
The IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone (CID 71199816) is [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(C(=O)N2CCN(c3cnc(-c4ccc(F)cc4F)c(-c4ccncc4Cl)n3)CC2)n1.
What is the InChIKey of [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is FNNUYTHDGFHNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N6O/c1-16-3-2-4-22(32-16)26(36)35-11-9-34(10-12-35)23-15-31-24(19-6-5-17(28)13-21(19)29)25(33-23)18-7-8-30-14-20(18)27/h2-8,13-15H,9-12H2,1H3.
What are the key properties of [4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone?
[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)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-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 71199816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).