(5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H19F3N6OS — CID 135896293

IUPAC(5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nccn1-c1ccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N6OS/c1-13-26-8-9-30(13)15-6-4-14(5-7-15)28-21(32)16-12-27-31-19(22(23,24)25)11-17(29-20(16)31)18-3-2-10-33-18/h2-10,12,17,19,29H,11H2,1H3,(H,28,32)/t17-,19-/m0/s1
InChIKeyZCXZVULYJXSSTC-HKUYNNGSSA-N
MW472.50 g/mol
LogP5.35
Rot. Bonds4

About (5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135896293) has the molecular formula C22H19F3N6OS and a molecular weight of 472.50 g/mol. Its IUPAC name is (5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135896293
Molecular FormulaC22H19F3N6OS
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC Name(5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nccn1-c1ccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N6OS/c1-13-26-8-9-30(13)15-6-4-14(5-7-15)28-21(32)16-12-27-31-19(22(23,24)25)11-17(29-20(16)31)18-3-2-10-33-18/h2-10,12,17,19,29H,11H2,1H3,(H,28,32)/t17-,19-/m0/s1
InChIKeyZCXZVULYJXSSTC-HKUYNNGSSA-N
XLogP5.35
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5R,7R)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135896294
(5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127369
(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
(5R,7R)-N-pyridin-3-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1368047
(5R,7S)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135941936
(5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127359
[4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3134063
5-(furan-2-yl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135619777
(5S,7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935972
[(5R,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 136857140
3-bromo-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3789212
N-[4-(2-methylimidazol-1-yl)phenyl]-2-thiophen-2-yloxane-4-carboxamide;hydrochloride
CID 67577428

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135896293) is (5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nccn1-c1ccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1.
What is the InChIKey of (5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZCXZVULYJXSSTC-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H19F3N6OS/c1-13-26-8-9-30(13)15-6-4-14(5-7-15)28-21(32)16-12-27-31-19(22(23,24)25)11-17(29-20(16)31)18-3-2-10-33-18/h2-10,12,17,19,29H,11H2,1H3,(H,28,32)/t17-,19-/m0/s1.
What are the key properties of (5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135896293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).