6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one

C26H28ClFN8O3 — CID 129057315

IUPAC6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one
SMILESCOCCN1CCC(n2cc(-c3cnc(N)c(-c4ccc(=O)n(-c5c(F)ccc(OC)c5Cl)n4)n3)cn2)CC1
InChIInChI=1S/C26H28ClFN8O3/c1-38-12-11-34-9-7-17(8-10-34)35-15-16(13-31-35)20-14-30-26(29)24(32-20)19-4-6-22(37)36(33-19)25-18(28)3-5-21(39-2)23(25)27/h3-6,13-15,17H,7-12H2,1-2H3,(H2,29,30)
InChIKeyCUHPDSMNUKDETF-UHFFFAOYSA-N
MW555.01 g/mol
LogP3.22
Rot. Bonds8

About 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one

6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one (PubChem CID 129057315) has the molecular formula C26H28ClFN8O3 and a molecular weight of 555.01 g/mol. Its IUPAC name is 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one
PubChem CID129057315
Molecular FormulaC26H28ClFN8O3
Molecular Weight555.01 g/mol
Exact Mass554.20
IUPAC Name6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one
SMILESCOCCN1CCC(n2cc(-c3cnc(N)c(-c4ccc(=O)n(-c5c(F)ccc(OC)c5Cl)n4)n3)cn2)CC1
InChIInChI=1S/C26H28ClFN8O3/c1-38-12-11-34-9-7-17(8-10-34)35-15-16(13-31-35)20-14-30-26(29)24(32-20)19-4-6-22(37)36(33-19)25-18(28)3-5-21(39-2)23(25)27/h3-6,13-15,17H,7-12H2,1-2H3,(H2,29,30)
InChIKeyCUHPDSMNUKDETF-UHFFFAOYSA-N
XLogP3.22
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.01
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one (CID 129057315) is 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one is COCCN1CCC(n2cc(-c3cnc(N)c(-c4ccc(=O)n(-c5c(F)ccc(OC)c5Cl)n4)n3)cn2)CC1.
What is the InChIKey of 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one?
The InChIKey is CUHPDSMNUKDETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN8O3/c1-38-12-11-34-9-7-17(8-10-34)35-15-16(13-31-35)20-14-30-26(29)24(32-20)19-4-6-22(37)36(33-19)25-18(28)3-5-21(39-2)23(25)27/h3-6,13-15,17H,7-12H2,1-2H3,(H2,29,30).
What are the key properties of 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one?
6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one has a molecular weight of 555.01 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]-2-(2-chloro-6-fluoro-3-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 129057315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).