(5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H24F4N5O2+ — CID 135832776

IUPAC(5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C20H23F4N5O2/c21-14-3-1-13(2-4-14)15-11-17(20(22,23)24)29-18(26-15)12-16(27-29)19(30)25-5-6-28-7-9-31-10-8-28/h1-4,12,15,17,26H,5-11H2,(H,25,30)/p+1/t15-,17+/m1/s1
InChIKeyVBGUXTVILJAYNN-WBVHZDCISA-O
MW442.44 g/mol
LogP1.33
Rot. Bonds5

About (5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 135832776) has the molecular formula C20H24F4N5O2+ and a molecular weight of 442.44 g/mol. Its IUPAC name is (5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID135832776
Molecular FormulaC20H24F4N5O2+
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC Name(5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C20H23F4N5O2/c21-14-3-1-13(2-4-14)15-11-17(20(22,23)24)29-18(26-15)12-16(27-29)19(30)25-5-6-28-7-9-31-10-8-28/h1-4,12,15,17,26H,5-11H2,(H,25,30)/p+1/t15-,17+/m1/s1
InChIKeyVBGUXTVILJAYNN-WBVHZDCISA-O
XLogP1.33
TPSA72.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257661
(5R,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257660
(5S,7S)-5-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135890364
(5S,7S)-5-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1496689
(5R,7S)-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136823753
(5S,7R)-5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1038286
(5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718841
(5R,7S)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718844
5-(4-chlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3845855
5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3468034
(5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2266482
(5R,7R)-5-(4-bromophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994126

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 135832776) is (5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCC[NH+]1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2.
What is the InChIKey of (5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VBGUXTVILJAYNN-WBVHZDCISA-O. The full InChI is InChI=1S/C20H23F4N5O2/c21-14-3-1-13(2-4-14)15-11-17(20(22,23)24)29-18(26-15)12-16(27-29)19(30)25-5-6-28-7-9-31-10-8-28/h1-4,12,15,17,26H,5-11H2,(H,25,30)/p+1/t15-,17+/m1/s1.
What are the key properties of (5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 135832776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).