3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

C24H23F3N4O2 — CID 135935996

IUPAC3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)N3CCCc4ccccc43)c2N1
InChIInChI=1S/C24H23F3N4O2/c1-33-20-11-5-3-9-16(20)18-13-21(24(25,26)27)31-22(29-18)17(14-28-31)23(32)30-12-6-8-15-7-2-4-10-19(15)30/h2-5,7,9-11,14,18,21,29H,6,8,12-13H2,1H3/t18-,21+/m0/s1
InChIKeyMHDKRQQHLCMGSP-GHTZIAJQSA-N
MW456.47 g/mol
LogP5.14
Rot. Bonds3

About 3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 135935996) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID135935996
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)N3CCCc4ccccc43)c2N1
InChIInChI=1S/C24H23F3N4O2/c1-33-20-11-5-3-9-16(20)18-13-21(24(25,26)27)31-22(29-18)17(14-28-31)23(32)30-12-6-8-15-7-2-4-10-19(15)30/h2-5,7,9-11,14,18,21,29H,6,8,12-13H2,1H3/t18-,21+/m0/s1
InChIKeyMHDKRQQHLCMGSP-GHTZIAJQSA-N
XLogP5.14
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1251768
3,4-dihydro-2H-quinolin-1-yl-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 2974653
(5R,7R)-5-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935721
5-(2-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2972594
(5R,7S)-5-(2-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135936036
(5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136906216
(5S,7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935869
(5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135936045
3,4-dihydro-2H-quinolin-1-yl-(2-methoxyphenyl)methanone
CID 903128
(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 1126997
[(5R,7S)-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1126776
N-(2,3-dihydro-1H-inden-5-yl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2979338

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 135935996) is 3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)N3CCCc4ccccc43)c2N1.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is MHDKRQQHLCMGSP-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-33-20-11-5-3-9-16(20)18-13-21(24(25,26)27)31-22(29-18)17(14-28-31)23(32)30-12-6-8-15-7-2-4-10-19(15)30/h2-5,7,9-11,14,18,21,29H,6,8,12-13H2,1H3/t18-,21+/m0/s1.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 456.47 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[(5S,7R)-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 135935996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).