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

C22H20F4N4O2 — CID 136742941

IUPAC(5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](O)c1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(F)cc2)C[C@H]3C(F)(F)F)cc1
InChIInChI=1S/C22H20F4N4O2/c1-12(31)13-4-8-16(9-5-13)28-21(32)17-11-27-30-19(22(24,25)26)10-18(29-20(17)30)14-2-6-15(23)7-3-14/h2-9,11-12,18-19,29,31H,10H2,1H3,(H,28,32)/t12-,18-,19-/m0/s1
InChIKeyATSUDVZNGNZSAA-NXXSPTCGSA-N
MW448.42 g/mol
LogP4.99
Rot. Bonds4

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

(5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136742941) has the molecular formula C22H20F4N4O2 and a molecular weight of 448.42 g/mol. Its IUPAC name is (5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136742941
Molecular FormulaC22H20F4N4O2
Molecular Weight448.42 g/mol
Exact Mass448.15
IUPAC Name(5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](O)c1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(F)cc2)C[C@H]3C(F)(F)F)cc1
InChIInChI=1S/C22H20F4N4O2/c1-12(31)13-4-8-16(9-5-13)28-21(32)17-11-27-30-19(22(24,25)26)10-18(29-20(17)30)14-2-6-15(23)7-3-14/h2-9,11-12,18-19,29,31H,10H2,1H3,(H,28,32)/t12-,18-,19-/m0/s1
InChIKeyATSUDVZNGNZSAA-NXXSPTCGSA-N
XLogP4.99
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136742942
(5S,7R)-5-(3,4-dimethoxyphenyl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136919773
(5R,7R)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136695617
(5R,7S)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013570
(5S,7R)-N-[3-[(1R)-1-hydroxyethyl]phenyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136695516
5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 5101974
(5S,7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935972
(5S,7S)-5-(4-fluorophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1126981
(5R,7S)-5-(4-bromophenyl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1018799
(5S,7S)-N-[3-[(1R)-1-hydroxyethyl]phenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136818088
(5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1002756
(5S,7R)-N-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136749093

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136742941) is (5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](O)c1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(F)cc2)C[C@H]3C(F)(F)F)cc1.
What is the InChIKey of (5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ATSUDVZNGNZSAA-NXXSPTCGSA-N. The full InChI is InChI=1S/C22H20F4N4O2/c1-12(31)13-4-8-16(9-5-13)28-21(32)17-11-27-30-19(22(24,25)26)10-18(29-20(17)30)14-2-6-15(23)7-3-14/h2-9,11-12,18-19,29,31H,10H2,1H3,(H,28,32)/t12-,18-,19-/m0/s1.
What are the key properties of (5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 448.42 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136742941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).