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

C67H63Cl3F11N15O4 — CID 90407503

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCOCCn1ccc(-c2nc(C)nc3c2CC(C)N(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1.Cc1nc2c(c(-c3ccn(CCF)n3)n1)C[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2.Cc1nc2c(c(-c3ccn(CCF)n3)n1)C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C23H23ClF3N5O2.2C22H20ClF4N5O/c1-13-11-16-19(28-14(2)29-21(16)18-7-8-31(30-18)9-10-34-3)12-32(13)22(33)15-5-4-6-17(20(15)24)23(25,26)27;2*1-12-10-15-18(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/h4-8,13H,9-12H2,1-3H3;2*3-6,8,12H,7,9-11H2,1-2H3/t;2*12-/m.10/s1
InChIKeyBYOIFAYNDGCJCE-YZESYAABSA-N
MW1457.68 g/mol
LogP14.31
Rot. Bonds13

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

[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 90407503) has the molecular formula C67H63Cl3F11N15O4 and a molecular weight of 1457.68 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)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]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID90407503
Molecular FormulaC67H63Cl3F11N15O4
Molecular Weight1457.68 g/mol
Exact Mass1455.41
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCOCCn1ccc(-c2nc(C)nc3c2CC(C)N(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1.Cc1nc2c(c(-c3ccn(CCF)n3)n1)C[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2.Cc1nc2c(c(-c3ccn(CCF)n3)n1)C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C23H23ClF3N5O2.2C22H20ClF4N5O/c1-13-11-16-19(28-14(2)29-21(16)18-7-8-31(30-18)9-10-34-3)12-32(13)22(33)15-5-4-6-17(20(15)24)23(25,26)27;2*1-12-10-15-18(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/h4-8,13H,9-12H2,1-3H3;2*3-6,8,12H,7,9-11H2,1-2H3/t;2*12-/m.10/s1
InChIKeyBYOIFAYNDGCJCE-YZESYAABSA-N
XLogP14.31
TPSA200.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.68
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)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]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 90407503) is [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)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]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)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]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is COCCn1ccc(-c2nc(C)nc3c2CC(C)N(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1.Cc1nc2c(c(-c3ccn(CCF)n3)n1)C[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2.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]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is BYOIFAYNDGCJCE-YZESYAABSA-N. The full InChI is InChI=1S/C23H23ClF3N5O2.2C22H20ClF4N5O/c1-13-11-16-19(28-14(2)29-21(16)18-7-8-31(30-18)9-10-34-3)12-32(13)22(33)15-5-4-6-17(20(15)24)23(25,26)27;2*1-12-10-15-18(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/h4-8,13H,9-12H2,1-3H3;2*3-6,8,12H,7,9-11H2,1-2H3/t;2*12-/m.10/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 1457.68 g/mol, XLogP of 14.31, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-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;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 90407503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).