7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

C21H16Cl2F6N4O — CID 72703347

IUPAC7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cc(Cl)ccc3n2CCCC(F)(F)F)c2cncc(Cl)c2n1CC(F)(F)F
InChIInChI=1S/C21H16Cl2F6N4O/c22-13-2-3-16-12(6-13)7-14(31(16)5-1-4-20(24,25)26)10-32-17-9-30-8-15(23)18(17)33(19(32)34)11-21(27,28)29/h2-3,6-9H,1,4-5,10-11H2
InChIKeyPTRULMHTPJFRTR-UHFFFAOYSA-N
MW525.28 g/mol
LogP6.41
Rot. Bonds6

About 7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 72703347) has the molecular formula C21H16Cl2F6N4O and a molecular weight of 525.28 g/mol. Its IUPAC name is 7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
PubChem CID72703347
Molecular FormulaC21H16Cl2F6N4O
Molecular Weight525.28 g/mol
Exact Mass524.06
IUPAC Name7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cc(Cl)ccc3n2CCCC(F)(F)F)c2cncc(Cl)c2n1CC(F)(F)F
InChIInChI=1S/C21H16Cl2F6N4O/c22-13-2-3-16-12(6-13)7-14(31(16)5-1-4-20(24,25)26)10-32-17-9-30-8-15(23)18(17)33(19(32)34)11-21(27,28)29/h2-3,6-9H,1,4-5,10-11H2
InChIKeyPTRULMHTPJFRTR-UHFFFAOYSA-N
XLogP6.41
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.28
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 72703347) is 7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2cc3cc(Cl)ccc3n2CCCC(F)(F)F)c2cncc(Cl)c2n1CC(F)(F)F.
What is the InChIKey of 7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is PTRULMHTPJFRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F6N4O/c22-13-2-3-16-12(6-13)7-14(31(16)5-1-4-20(24,25)26)10-32-17-9-30-8-15(23)18(17)33(19(32)34)11-21(27,28)29/h2-3,6-9H,1,4-5,10-11H2.
What are the key properties of 7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 525.28 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[[5-chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 72703347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).