1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one

C22H20ClF3N4O — CID 122520255

IUPAC1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one
SMILESO=c1n(Cc2cc3nc(Cl)ccc3n2CCCC(F)(F)F)c2ccccc2n1C1CC1
InChIInChI=1S/C22H20ClF3N4O/c23-20-9-8-17-16(27-20)12-15(28(17)11-3-10-22(24,25)26)13-29-18-4-1-2-5-19(18)30(21(29)31)14-6-7-14/h1-2,4-5,8-9,12,14H,3,6-7,10-11,13H2
InChIKeySUXUQLWQFMGVAO-UHFFFAOYSA-N
MW448.88 g/mol
LogP5.53
Rot. Bonds6

About 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one

1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one (PubChem CID 122520255) has the molecular formula C22H20ClF3N4O and a molecular weight of 448.88 g/mol. Its IUPAC name is 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one
PubChem CID122520255
Molecular FormulaC22H20ClF3N4O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one
SMILESO=c1n(Cc2cc3nc(Cl)ccc3n2CCCC(F)(F)F)c2ccccc2n1C1CC1
InChIInChI=1S/C22H20ClF3N4O/c23-20-9-8-17-16(27-20)12-15(28(17)11-3-10-22(24,25)26)13-29-18-4-1-2-5-19(18)30(21(29)31)14-6-7-14/h1-2,4-5,8-9,12,14H,3,6-7,10-11,13H2
InChIKeySUXUQLWQFMGVAO-UHFFFAOYSA-N
XLogP5.53
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one?
The IUPAC name of 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one (CID 122520255) is 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one.
What is the SMILES notation for 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one is O=c1n(Cc2cc3nc(Cl)ccc3n2CCCC(F)(F)F)c2ccccc2n1C1CC1.
What is the InChIKey of 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one?
The InChIKey is SUXUQLWQFMGVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O/c23-20-9-8-17-16(27-20)12-15(28(17)11-3-10-22(24,25)26)13-29-18-4-1-2-5-19(18)30(21(29)31)14-6-7-14/h1-2,4-5,8-9,12,14H,3,6-7,10-11,13H2.
What are the key properties of 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one?
1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one has a molecular weight of 448.88 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one is sourced from PubChem (CID 122520255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).