(7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H23FN4O2 — CID 136915807

IUPAC(7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C2=C[C@@H](c3ccc(F)cc3)n3ncc(C(=O)Nc4ccc(C)cc4)c3N2)cc1
InChIInChI=1S/C27H23FN4O2/c1-17-3-11-21(12-4-17)30-27(33)23-16-29-32-25(19-5-9-20(28)10-6-19)15-24(31-26(23)32)18-7-13-22(34-2)14-8-18/h3-16,25,31H,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyORBUOAHGYUNKPA-VWLOTQADSA-N
MW454.51 g/mol
LogP5.65
Rot. Bonds5

About (7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136915807) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is (7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136915807
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name(7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C2=C[C@@H](c3ccc(F)cc3)n3ncc(C(=O)Nc4ccc(C)cc4)c3N2)cc1
InChIInChI=1S/C27H23FN4O2/c1-17-3-11-21(12-4-17)30-27(33)23-16-29-32-25(19-5-9-20(28)10-6-19)15-24(31-26(23)32)18-7-13-22(34-2)14-8-18/h3-16,25,31H,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyORBUOAHGYUNKPA-VWLOTQADSA-N
XLogP5.65
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136915807) is (7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(C2=C[C@@H](c3ccc(F)cc3)n3ncc(C(=O)Nc4ccc(C)cc4)c3N2)cc1.
What is the InChIKey of (7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ORBUOAHGYUNKPA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-17-3-11-21(12-4-17)30-27(33)23-16-29-32-25(19-5-9-20(28)10-6-19)15-24(31-26(23)32)18-7-13-22(34-2)14-8-18/h3-16,25,31H,1-2H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136915807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).