3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine

C22H21ClF2N4O — CID 71199849

IUPAC3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine
SMILESCOCC1CCCN(c2cnc(-c3ccc(F)cc3F)c(-c3ccncc3Cl)n2)C1
InChIInChI=1S/C22H21ClF2N4O/c1-30-13-14-3-2-8-29(12-14)20-11-27-21(17-5-4-15(24)9-19(17)25)22(28-20)16-6-7-26-10-18(16)23/h4-7,9-11,14H,2-3,8,12-13H2,1H3
InChIKeyOOFWQBOWRAGMEM-UHFFFAOYSA-N
MW430.89 g/mol
LogP5.00
Rot. Bonds5

About 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine

3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine (PubChem CID 71199849) has the molecular formula C22H21ClF2N4O and a molecular weight of 430.89 g/mol. Its IUPAC name is 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine.

Molecular Properties

Compound Name3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine
PubChem CID71199849
Molecular FormulaC22H21ClF2N4O
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Name3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine
SMILESCOCC1CCCN(c2cnc(-c3ccc(F)cc3F)c(-c3ccncc3Cl)n2)C1
InChIInChI=1S/C22H21ClF2N4O/c1-30-13-14-3-2-8-29(12-14)20-11-27-21(17-5-4-15(24)9-19(17)25)22(28-20)16-6-7-26-10-18(16)23/h4-7,9-11,14H,2-3,8,12-13H2,1H3
InChIKeyOOFWQBOWRAGMEM-UHFFFAOYSA-N
XLogP5.00
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine?
The IUPAC name of 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine (CID 71199849) is 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine.
What is the SMILES notation for 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine?
The canonical SMILES for 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine is COCC1CCCN(c2cnc(-c3ccc(F)cc3F)c(-c3ccncc3Cl)n2)C1.
What is the InChIKey of 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine?
The InChIKey is OOFWQBOWRAGMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O/c1-30-13-14-3-2-8-29(12-14)20-11-27-21(17-5-4-15(24)9-19(17)25)22(28-20)16-6-7-26-10-18(16)23/h4-7,9-11,14H,2-3,8,12-13H2,1H3.
What are the key properties of 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine?
3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine has a molecular weight of 430.89 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-[3-(methoxymethyl)piperidin-1-yl]pyrazine is sourced from PubChem (CID 71199849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).