1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol

C27H27F3N6O — CID 170793729

IUPAC1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1cc2nc(N3CCC(=Cc4ccc(F)cc4F)CC3)c(-c3cnn(CF)c3)nc2cn1
InChIInChI=1S/C27H27F3N6O/c1-27(2,37)12-21-11-23-24(14-31-21)33-25(19-13-32-36(15-19)16-28)26(34-23)35-7-5-17(6-8-35)9-18-3-4-20(29)10-22(18)30/h3-4,9-11,13-15,37H,5-8,12,16H2,1-2H3
InChIKeyXKVDFJZURDHDSN-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.09
Rot. Bonds6

About 1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol

1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol (PubChem CID 170793729) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol
PubChem CID170793729
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1cc2nc(N3CCC(=Cc4ccc(F)cc4F)CC3)c(-c3cnn(CF)c3)nc2cn1
InChIInChI=1S/C27H27F3N6O/c1-27(2,37)12-21-11-23-24(14-31-21)33-25(19-13-32-36(15-19)16-28)26(34-23)35-7-5-17(6-8-35)9-18-3-4-20(29)10-22(18)30/h3-4,9-11,13-15,37H,5-8,12,16H2,1-2H3
InChIKeyXKVDFJZURDHDSN-UHFFFAOYSA-N
XLogP5.09
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol (CID 170793729) is 1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol is CC(C)(O)Cc1cc2nc(N3CCC(=Cc4ccc(F)cc4F)CC3)c(-c3cnn(CF)c3)nc2cn1.
What is the InChIKey of 1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol?
The InChIKey is XKVDFJZURDHDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-27(2,37)12-21-11-23-24(14-31-21)33-25(19-13-32-36(15-19)16-28)26(34-23)35-7-5-17(6-8-35)9-18-3-4-20(29)10-22(18)30/h3-4,9-11,13-15,37H,5-8,12,16H2,1-2H3.
What are the key properties of 1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol?
1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol has a molecular weight of 508.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]-3-[1-(fluoromethyl)pyrazol-4-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 170793729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).