1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one

C27H23F3N4O — CID 159275223

IUPAC1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one
SMILESCc1cc(C(=O)CCc2cnc(-c3ccnc(C(F)(F)F)c3)c(C)c2)ncc1-c1cccnc1C
InChIInChI=1S/C27H23F3N4O/c1-16-12-23(33-15-22(16)21-5-4-9-31-18(21)3)24(35)7-6-19-11-17(2)26(34-14-19)20-8-10-32-25(13-20)27(28,29)30/h4-5,8-15H,6-7H2,1-3H3
InChIKeyKYFLEAWYEITWIB-UHFFFAOYSA-N
MW476.50 g/mol
LogP6.36
Rot. Bonds6

About 1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one

1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one (PubChem CID 159275223) has the molecular formula C27H23F3N4O and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one
PubChem CID159275223
Molecular FormulaC27H23F3N4O
Molecular Weight476.50 g/mol
Exact Mass476.18
IUPAC Name1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one
SMILESCc1cc(C(=O)CCc2cnc(-c3ccnc(C(F)(F)F)c3)c(C)c2)ncc1-c1cccnc1C
InChIInChI=1S/C27H23F3N4O/c1-16-12-23(33-15-22(16)21-5-4-9-31-18(21)3)24(35)7-6-19-11-17(2)26(34-14-19)20-8-10-32-25(13-20)27(28,29)30/h4-5,8-15H,6-7H2,1-3H3
InChIKeyKYFLEAWYEITWIB-UHFFFAOYSA-N
XLogP6.36
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one (CID 159275223) is 1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one is Cc1cc(C(=O)CCc2cnc(-c3ccnc(C(F)(F)F)c3)c(C)c2)ncc1-c1cccnc1C.
What is the InChIKey of 1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one?
The InChIKey is KYFLEAWYEITWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O/c1-16-12-23(33-15-22(16)21-5-4-9-31-18(21)3)24(35)7-6-19-11-17(2)26(34-14-19)20-8-10-32-25(13-20)27(28,29)30/h4-5,8-15H,6-7H2,1-3H3.
What are the key properties of 1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one?
1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one has a molecular weight of 476.50 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-(2-methyl-3-pyridinyl)-2-pyridinyl]-3-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 159275223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).