8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one

C21H13Cl3F3N5O2 — CID 166514518

About 8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one

8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 166514518) has the molecular formula C21H13Cl3F3N5O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 166514518
• Molecular Formula: C21H13Cl3F3N5O2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 529.01
• IUPAC Name: 8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
• SMILES: O=c1c2cc(-c3ccc(C(Cl)(Cl)Cl)nc3)nc(-c3cccnc3)c2ncn1C[C@@H](O)C(F)(F)F
• InChI: InChI=1S/C21H13Cl3F3N5O2/c22-20(23,24)15-4-3-11(8-29-15)14-6-13-18(17(31-14)12-2-1-5-28-7-12)30-10-32(19(13)34)9-16(33)21(25,26)27/h1-8,10,16,33H,9H2/t16-/m1/s1
• InChIKey: LANJDXHDYMFOEN-MRXNPFEDSA-N
• XLogP: 4.67
• TPSA: 93.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one (CID 166514518) is 8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one is O=c1c2cc(-c3ccc(C(Cl)(Cl)Cl)nc3)nc(-c3cccnc3)c2ncn1C[C@@H](O)C(F)(F)F.

What is the InChIKey of 8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is LANJDXHDYMFOEN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H13Cl3F3N5O2/c22-20(23,24)15-4-3-11(8-29-15)14-6-13-18(17(31-14)12-2-1-5-28-7-12)30-10-32(19(13)34)9-16(33)21(25,26)27/h1-8,10,16,33H,9H2/t16-/m1/s1.

What are the key properties of 8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one?

8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 530.72 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166514518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).