(5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H25F3N4O6 — CID 136696027

IUPAC(5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc5c(cc4[C@H](C)O)OCO5)c3N2)cc1OC
InChIInChI=1S/C25H25F3N4O6/c1-12(33)14-7-20-21(38-11-37-20)8-17(14)31-24(34)15-10-29-32-22(25(26,27)28)9-16(30-23(15)32)13-4-5-18(35-2)19(6-13)36-3/h4-8,10,12,16,22,30,33H,9,11H2,1-3H3,(H,31,34)/t12-,16+,22+/m0/s1
InChIKeyUNQLKEWKYSJNIF-ONJZCGHCSA-N
MW534.49 g/mol
LogP4.59
Rot. Bonds6

About (5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136696027) has the molecular formula C25H25F3N4O6 and a molecular weight of 534.49 g/mol. Its IUPAC name is (5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136696027
Molecular FormulaC25H25F3N4O6
Molecular Weight534.49 g/mol
Exact Mass534.17
IUPAC Name(5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc5c(cc4[C@H](C)O)OCO5)c3N2)cc1OC
InChIInChI=1S/C25H25F3N4O6/c1-12(33)14-7-20-21(38-11-37-20)8-17(14)31-24(34)15-10-29-32-22(25(26,27)28)9-16(30-23(15)32)13-4-5-18(35-2)19(6-13)36-3/h4-8,10,12,16,22,30,33H,9,11H2,1-3H3,(H,31,34)/t12-,16+,22+/m0/s1
InChIKeyUNQLKEWKYSJNIF-ONJZCGHCSA-N
XLogP4.59
TPSA116.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136853679
(5R,7R)-5-(furan-2-yl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136690247
(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
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136853666
(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 1126997
(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 1126996
(5R,7R)-N-(3-chloro-4-methoxyphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136853629
(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135608618
(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135608619
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 3332999
(5S,7R)-N-cyclopentyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127044
(5R,7S)-N-cyclopentyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127041

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136696027) is (5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc5c(cc4[C@H](C)O)OCO5)c3N2)cc1OC.
What is the InChIKey of (5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UNQLKEWKYSJNIF-ONJZCGHCSA-N. The full InChI is InChI=1S/C25H25F3N4O6/c1-12(33)14-7-20-21(38-11-37-20)8-17(14)31-24(34)15-10-29-32-22(25(26,27)28)9-16(30-23(15)32)13-4-5-18(35-2)19(6-13)36-3/h4-8,10,12,16,22,30,33H,9,11H2,1-3H3,(H,31,34)/t12-,16+,22+/m0/s1.
What are the key properties of (5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 534.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-(3,4-dimethoxyphenyl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136696027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).