(6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

C28H28F2N6O3 — CID 174162646

IUPAC(6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESC[C@H]1Cn2ncc(C(=O)Nc3ccc(OC4CCN(C)CC4)c(C#N)c3)c2C(=O)N1c1ccc(C(F)F)cc1
InChIInChI=1S/C28H28F2N6O3/c1-17-16-35-25(28(38)36(17)21-6-3-18(4-7-21)26(29)30)23(15-32-35)27(37)33-20-5-8-24(19(13-20)14-31)39-22-9-11-34(2)12-10-22/h3-8,13,15,17,22,26H,9-12,16H2,1-2H3,(H,33,37)/t17-/m0/s1
InChIKeyLPFUYMAKSJFKAX-KRWDZBQOSA-N
MW534.57 g/mol
LogP4.47
Rot. Bonds6

About (6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

(6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 174162646) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is (6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID174162646
Molecular FormulaC28H28F2N6O3
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC Name(6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESC[C@H]1Cn2ncc(C(=O)Nc3ccc(OC4CCN(C)CC4)c(C#N)c3)c2C(=O)N1c1ccc(C(F)F)cc1
InChIInChI=1S/C28H28F2N6O3/c1-17-16-35-25(28(38)36(17)21-6-3-18(4-7-21)26(29)30)23(15-32-35)27(37)33-20-5-8-24(19(13-20)14-31)39-22-9-11-34(2)12-10-22/h3-8,13,15,17,22,26H,9-12,16H2,1-2H3,(H,33,37)/t17-/m0/s1
InChIKeyLPFUYMAKSJFKAX-KRWDZBQOSA-N
XLogP4.47
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of (6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 174162646) is (6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for (6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for (6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is C[C@H]1Cn2ncc(C(=O)Nc3ccc(OC4CCN(C)CC4)c(C#N)c3)c2C(=O)N1c1ccc(C(F)F)cc1.
What is the InChIKey of (6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is LPFUYMAKSJFKAX-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c1-17-16-35-25(28(38)36(17)21-6-3-18(4-7-21)26(29)30)23(15-32-35)27(37)33-20-5-8-24(19(13-20)14-31)39-22-9-11-34(2)12-10-22/h3-8,13,15,17,22,26H,9-12,16H2,1-2H3,(H,33,37)/t17-/m0/s1.
What are the key properties of (6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
(6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 534.57 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[3-cyano-4-(1-methylpiperidin-4-yl)oxyphenyl]-5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 174162646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).