(5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H27F3N4O — CID 135903547

IUPAC(5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C24H27F3N4O/c25-24(26,27)20-9-19(17-4-2-1-3-5-17)29-21-18(13-28-31(20)21)22(32)30-23-10-14-6-15(11-23)8-16(7-14)12-23/h1-5,13-16,19-20,29H,6-12H2,(H,30,32)/t14?,15?,16?,19-,20+,23?/m0/s1
InChIKeyYXUXTGVWZCXDOV-ZJJNMPENSA-N
MW444.50 g/mol
LogP5.24
Rot. Bonds3

About (5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135903547) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is (5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135903547
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name(5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C24H27F3N4O/c25-24(26,27)20-9-19(17-4-2-1-3-5-17)29-21-18(13-28-31(20)21)22(32)30-23-10-14-6-15(11-23)8-16(7-14)12-23/h1-5,13-16,19-20,29H,6-12H2,(H,30,32)/t14?,15?,16?,19-,20+,23?/m0/s1
InChIKeyYXUXTGVWZCXDOV-ZJJNMPENSA-N
XLogP5.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135903547) is (5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F.
What is the InChIKey of (5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YXUXTGVWZCXDOV-ZJJNMPENSA-N. The full InChI is InChI=1S/C24H27F3N4O/c25-24(26,27)20-9-19(17-4-2-1-3-5-17)29-21-18(13-28-31(20)21)22(32)30-23-10-14-6-15(11-23)8-16(7-14)12-23/h1-5,13-16,19-20,29H,6-12H2,(H,30,32)/t14?,15?,16?,19-,20+,23?/m0/s1.
What are the key properties of (5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135903547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).