1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol

C28H25ClF4N6O2 — CID 50914231

IUPAC1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCOc1cc(Nc2nc3c(c(N4CCC(O)(C(F)(F)F)C4)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C28H25ClF4N6O2/c1-41-22-12-18(6-9-21(22)39-13-23(29)34-15-39)35-26-36-24-19(16-2-4-17(30)5-3-16)7-8-20(24)25(37-26)38-11-10-27(40,14-38)28(31,32)33/h2-6,9,12-13,15,19,40H,7-8,10-11,14H2,1H3,(H,35,36,37)
InChIKeyLXRZMBCTSNMJOB-UHFFFAOYSA-N
MW588.99 g/mol
LogP5.79
Rot. Bonds6

About 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol

1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 50914231) has the molecular formula C28H25ClF4N6O2 and a molecular weight of 588.99 g/mol. Its IUPAC name is 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID50914231
Molecular FormulaC28H25ClF4N6O2
Molecular Weight588.99 g/mol
Exact Mass588.17
IUPAC Name1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCOc1cc(Nc2nc3c(c(N4CCC(O)(C(F)(F)F)C4)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C28H25ClF4N6O2/c1-41-22-12-18(6-9-21(22)39-13-23(29)34-15-39)35-26-36-24-19(16-2-4-17(30)5-3-16)7-8-20(24)25(37-26)38-11-10-27(40,14-38)28(31,32)33/h2-6,9,12-13,15,19,40H,7-8,10-11,14H2,1H3,(H,35,36,37)
InChIKeyLXRZMBCTSNMJOB-UHFFFAOYSA-N
XLogP5.79
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.99
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol (CID 50914231) is 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol is COc1cc(Nc2nc3c(c(N4CCC(O)(C(F)(F)F)C4)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is LXRZMBCTSNMJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N6O2/c1-41-22-12-18(6-9-21(22)39-13-23(29)34-15-39)35-26-36-24-19(16-2-4-17(30)5-3-16)7-8-20(24)25(37-26)38-11-10-27(40,14-38)28(31,32)33/h2-6,9,12-13,15,19,40H,7-8,10-11,14H2,1H3,(H,35,36,37).
What are the key properties of 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 588.99 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 50914231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).