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

C22H21F3N4O — CID 136857118

IUPAC(5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)c1ccccc1
InChIInChI=1S/C22H21F3N4O/c1-14(15-8-4-2-5-9-15)26-21(30)18-13-20-27-17(16-10-6-3-7-11-16)12-19(22(23,24)25)29(20)28-18/h2-11,13-14,17,19,27H,12H2,1H3,(H,26,30)/t14-,17-,19+/m0/s1
InChIKeyBVWWUJHOFCBHGD-UCLAIMLFSA-N
MW414.43 g/mol
LogP5.03
Rot. Bonds4

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

(5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136857118) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is (5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID136857118
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name(5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)c1ccccc1
InChIInChI=1S/C22H21F3N4O/c1-14(15-8-4-2-5-9-15)26-21(30)18-13-20-27-17(16-10-6-3-7-11-16)12-19(22(23,24)25)29(20)28-18/h2-11,13-14,17,19,27H,12H2,1H3,(H,26,30)/t14-,17-,19+/m0/s1
InChIKeyBVWWUJHOFCBHGD-UCLAIMLFSA-N
XLogP5.03
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2973842
(5S,7R)-5-(furan-2-yl)-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136737299
(5R,7S)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136915679
5-(4-methoxyphenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3827987
propan-2-yl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3133656
(5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012879
(5S,7R)-N-(3,4-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1368898
(5R,7S)-3-chloro-5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136833628
(5R,7R)-3-chloro-5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136833630
(5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136695620
(5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013737
(5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012914

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136857118) is (5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is C[C@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)c1ccccc1.
What is the InChIKey of (5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BVWWUJHOFCBHGD-UCLAIMLFSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-14(15-8-4-2-5-9-15)26-21(30)18-13-20-27-17(16-10-6-3-7-11-16)12-19(22(23,24)25)29(20)28-18/h2-11,13-14,17,19,27H,12H2,1H3,(H,26,30)/t14-,17-,19+/m0/s1.
What are the key properties of (5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136857118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).