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

C20H14BrF5N4O — CID 1013765

IUPAC(5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1c(F)cc(F)cc1Br)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2
InChIInChI=1S/C20H14BrF5N4O/c21-12-6-11(22)7-13(23)18(12)28-19(31)15-9-17-27-14(10-4-2-1-3-5-10)8-16(20(24,25)26)30(17)29-15/h1-7,9,14,16,27H,8H2,(H,28,31)/t14-,16-/m0/s1
InChIKeyKYHGPIKSJMLWLA-HOCLYGCPSA-N
MW501.25 g/mol
LogP5.84
Rot. Bonds3

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

(5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1013765) has the molecular formula C20H14BrF5N4O and a molecular weight of 501.25 g/mol. Its IUPAC name is (5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1013765
Molecular FormulaC20H14BrF5N4O
Molecular Weight501.25 g/mol
Exact Mass500.03
IUPAC Name(5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1c(F)cc(F)cc1Br)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2
InChIInChI=1S/C20H14BrF5N4O/c21-12-6-11(22)7-13(23)18(12)28-19(31)15-9-17-27-14(10-4-2-1-3-5-10)8-16(20(24,25)26)30(17)29-15/h1-7,9,14,16,27H,8H2,(H,28,31)/t14-,16-/m0/s1
InChIKeyKYHGPIKSJMLWLA-HOCLYGCPSA-N
XLogP5.84
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.25
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012914
(5S,7S)-5-(4-bromophenyl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994694
5-phenyl-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2973842
(5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126619
(5S,7R)-5-(4-bromophenyl)-N-(2-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1223609
(5R,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257660
(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257661
(5R,7R)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994012
(5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994014
(5S,7S)-5-(4-bromophenyl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994657

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1013765) is (5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1c(F)cc(F)cc1Br)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2.
What is the InChIKey of (5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is KYHGPIKSJMLWLA-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H14BrF5N4O/c21-12-6-11(22)7-13(23)18(12)28-19(31)15-9-17-27-14(10-4-2-1-3-5-10)8-16(20(24,25)26)30(17)29-15/h1-7,9,14,16,27H,8H2,(H,28,31)/t14-,16-/m0/s1.
What are the key properties of (5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 501.25 g/mol, XLogP of 5.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1013765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).