2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

C28H19ClF3N3O — CID 158403751

IUPAC2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(Cc2ncccc2-c2ncnc3c2C=CC3)ccc1Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H19ClF3N3O/c29-23-10-9-17(12-19(23)15-26(36)18-4-1-5-20(14-18)28(30,31)32)13-25-22(7-3-11-33-25)27-21-6-2-8-24(21)34-16-35-27/h1-7,9-12,14,16H,8,13,15H2
InChIKeyGYKPBQBKBFNQHH-UHFFFAOYSA-N
MW505.93 g/mol
LogP6.80
Rot. Bonds6

About 2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158403751) has the molecular formula C28H19ClF3N3O and a molecular weight of 505.93 g/mol. Its IUPAC name is 2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID158403751
Molecular FormulaC28H19ClF3N3O
Molecular Weight505.93 g/mol
Exact Mass505.12
IUPAC Name2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(Cc2ncccc2-c2ncnc3c2C=CC3)ccc1Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H19ClF3N3O/c29-23-10-9-17(12-19(23)15-26(36)18-4-1-5-20(14-18)28(30,31)32)13-25-22(7-3-11-33-25)27-21-6-2-8-24(21)34-16-35-27/h1-7,9-12,14,16H,8,13,15H2
InChIKeyGYKPBQBKBFNQHH-UHFFFAOYSA-N
XLogP6.80
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.93
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 158403751) is 2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cc(Cc2ncccc2-c2ncnc3c2C=CC3)ccc1Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GYKPBQBKBFNQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3N3O/c29-23-10-9-17(12-19(23)15-26(36)18-4-1-5-20(14-18)28(30,31)32)13-25-22(7-3-11-33-25)27-21-6-2-8-24(21)34-16-35-27/h1-7,9-12,14,16H,8,13,15H2.
What are the key properties of 2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 505.93 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158403751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).