(5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H27F3N4O2 — CID 135890390

IUPAC(5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)C(C(F)(F)F)C[C@H](c1ccco1)N2
InChIInChI=1S/C23H27F3N4O2/c24-23(25,26)19-7-16(18-2-1-3-32-18)28-20-8-17(29-30(19)20)21(31)27-12-22-9-13-4-14(10-22)6-15(5-13)11-22/h1-3,8,13-16,19,28H,4-7,9-12H2,(H,27,31)/t13?,14?,15?,16-,19?,22?/m1/s1
InChIKeyLBOPPVHNGFXFDM-QJLCDKOBSA-N
MW448.49 g/mol
LogP5.08
Rot. Bonds4

About (5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 135890390) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is (5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID135890390
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name(5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)C(C(F)(F)F)C[C@H](c1ccco1)N2
InChIInChI=1S/C23H27F3N4O2/c24-23(25,26)19-7-16(18-2-1-3-32-18)28-20-8-17(29-30(19)20)21(31)27-12-22-9-13-4-14(10-22)6-15(5-13)11-22/h1-3,8,13-16,19,28H,4-7,9-12H2,(H,27,31)/t13?,14?,15?,16-,19?,22?/m1/s1
InChIKeyLBOPPVHNGFXFDM-QJLCDKOBSA-N
XLogP5.08
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 135890390) is (5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)C(C(F)(F)F)C[C@H](c1ccco1)N2.
What is the InChIKey of (5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LBOPPVHNGFXFDM-QJLCDKOBSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c24-23(25,26)19-7-16(18-2-1-3-32-18)28-20-8-17(29-30(19)20)21(31)27-12-22-9-13-4-14(10-22)6-15(5-13)11-22/h1-3,8,13-16,19,28H,4-7,9-12H2,(H,27,31)/t13?,14?,15?,16-,19?,22?/m1/s1.
What are the key properties of (5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-N-(1-adamantylmethyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 135890390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).