5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one

C25H20ClF4N5O2 — CID 166830377

About 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one

5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 166830377) has the molecular formula C25H20ClF4N5O2 and a molecular weight of 533.91 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 166830377
• Molecular Formula: C25H20ClF4N5O2
• Molecular Weight: 533.91 g/mol
• Exact Mass: 533.12
• IUPAC Name: 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1nc2cc(N3CCO[C@H](c4ccnc(C(F)(F)F)c4)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)n1C
• InChI: InChI=1S/C25H20ClF4N5O2/c1-13-32-18-11-21(33-23(22(18)24(36)34(13)2)16-4-3-15(26)10-17(16)27)35-7-8-37-19(12-35)14-5-6-31-20(9-14)25(28,29)30/h3-6,9-11,19H,7-8,12H2,1-2H3/t19-/m0/s1
• InChIKey: RCXFHDUIDJDNGM-IBGZPJMESA-N
• XLogP: 5.09
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.91
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one (CID 166830377) is 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one is Cc1nc2cc(N3CCO[C@H](c4ccnc(C(F)(F)F)c4)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)n1C.

What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is RCXFHDUIDJDNGM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20ClF4N5O2/c1-13-32-18-11-21(33-23(22(18)24(36)34(13)2)16-4-3-15(26)10-17(16)27)35-7-8-37-19(12-35)14-5-6-31-20(9-14)25(28,29)30/h3-6,9-11,19H,7-8,12H2,1-2H3/t19-/m0/s1.

What are the key properties of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?

5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 533.91 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R)-2-[2-(trifluoromethyl)-4-pyridinyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 166830377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).