[2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C22H20ClF4N5O — CID 90407504

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCc1nc2c(c(-c3ccn(CCF)n3)n1)C[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C22H20ClF4N5O/c1-12-10-15-18(28-13(2)29-20(15)17-6-8-31(30-17)9-7-24)11-32(12)21(33)14-4-3-5-16(19(14)23)22(25,26)27/h3-6,8,12H,7,9-11H2,1-2H3/t12-/m1/s1
InChIKeyRDGSMEFGUONJIR-GFCCVEGCSA-N
MW481.88 g/mol
LogP4.88
Rot. Bonds4

About [2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 90407504) has the molecular formula C22H20ClF4N5O and a molecular weight of 481.88 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID90407504
Molecular FormulaC22H20ClF4N5O
Molecular Weight481.88 g/mol
Exact Mass481.13
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCc1nc2c(c(-c3ccn(CCF)n3)n1)C[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C22H20ClF4N5O/c1-12-10-15-18(28-13(2)29-20(15)17-6-8-31(30-17)9-7-24)11-32(12)21(33)14-4-3-5-16(19(14)23)22(25,26)27/h3-6,8,12H,7,9-11H2,1-2H3/t12-/m1/s1
InChIKeyRDGSMEFGUONJIR-GFCCVEGCSA-N
XLogP4.88
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.88
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Jnj-54175446
CID 90409366
(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
CID 153572417
[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90414893
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methyl-6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10647621
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10718220
7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297
7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508
7-[(2-Methylimidazol-1-yl)methyl]-2-[(3-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572565
[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281295

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 90407504) is [2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is Cc1nc2c(c(-c3ccn(CCF)n3)n1)C[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is RDGSMEFGUONJIR-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20ClF4N5O/c1-12-10-15-18(28-13(2)29-20(15)17-6-8-31(30-17)9-7-24)11-32(12)21(33)14-4-3-5-16(19(14)23)22(25,26)27/h3-6,8,12H,7,9-11H2,1-2H3/t12-/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 481.88 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 90407504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).