2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol

C27H28F4N6O2 — CID 170794335

IUPAC2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol
SMILESCC(C)C(C)(O)c1cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(C(F)F)c3)nc2cn1
InChIInChI=1S/C27H28F4N6O2/c1-15(2)27(3,38)23-11-20-21(13-32-23)34-24(16-12-33-37(14-16)26(30)31)25(35-20)36-8-6-18(7-9-36)39-22-5-4-17(28)10-19(22)29/h4-5,10-15,18,26,38H,6-9H2,1-3H3
InChIKeyWVLJSXYOHNFHHF-UHFFFAOYSA-N
MW544.55 g/mol
LogP5.47
Rot. Bonds7

About 2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol

2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol (PubChem CID 170794335) has the molecular formula C27H28F4N6O2 and a molecular weight of 544.55 g/mol. Its IUPAC name is 2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol
PubChem CID170794335
Molecular FormulaC27H28F4N6O2
Molecular Weight544.55 g/mol
Exact Mass544.22
IUPAC Name2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol
SMILESCC(C)C(C)(O)c1cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(C(F)F)c3)nc2cn1
InChIInChI=1S/C27H28F4N6O2/c1-15(2)27(3,38)23-11-20-21(13-32-23)34-24(16-12-33-37(14-16)26(30)31)25(35-20)36-8-6-18(7-9-36)39-22-5-4-17(28)10-19(22)29/h4-5,10-15,18,26,38H,6-9H2,1-3H3
InChIKeyWVLJSXYOHNFHHF-UHFFFAOYSA-N
XLogP5.47
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol?
The IUPAC name of 2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol (CID 170794335) is 2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol.
What is the SMILES notation for 2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol?
The canonical SMILES for 2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol is CC(C)C(C)(O)c1cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(C(F)F)c3)nc2cn1.
What is the InChIKey of 2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol?
The InChIKey is WVLJSXYOHNFHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O2/c1-15(2)27(3,38)23-11-20-21(13-32-23)34-24(16-12-33-37(14-16)26(30)31)25(35-20)36-8-6-18(7-9-36)39-22-5-4-17(28)10-19(22)29/h4-5,10-15,18,26,38H,6-9H2,1-3H3.
What are the key properties of 2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol?
2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol has a molecular weight of 544.55 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(difluoromethyl)pyrazol-4-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutan-2-ol is sourced from PubChem (CID 170794335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).