8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline

C21H20ClF2N7 — CID 135325102

IUPAC8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline
SMILESCN1CC(n2c(Cn3cc(C4CC4)nn3)nc3cnc4ccc(Cl)cc4c32)C(F)(F)C1
InChIInChI=1S/C21H20ClF2N7/c1-29-9-18(21(23,24)11-29)31-19(10-30-8-17(27-28-30)12-2-3-12)26-16-7-25-15-5-4-13(22)6-14(15)20(16)31/h4-8,12,18H,2-3,9-11H2,1H3
InChIKeyJMVLVNHZMPXEMD-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.88
Rot. Bonds4

About 8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline

8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline (PubChem CID 135325102) has the molecular formula C21H20ClF2N7 and a molecular weight of 443.89 g/mol. Its IUPAC name is 8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline
PubChem CID135325102
Molecular FormulaC21H20ClF2N7
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline
SMILESCN1CC(n2c(Cn3cc(C4CC4)nn3)nc3cnc4ccc(Cl)cc4c32)C(F)(F)C1
InChIInChI=1S/C21H20ClF2N7/c1-29-9-18(21(23,24)11-29)31-19(10-30-8-17(27-28-30)12-2-3-12)26-16-7-25-15-5-4-13(22)6-14(15)20(16)31/h4-8,12,18H,2-3,9-11H2,1H3
InChIKeyJMVLVNHZMPXEMD-UHFFFAOYSA-N
XLogP3.88
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline?
The IUPAC name of 8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline (CID 135325102) is 8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline.
What is the SMILES notation for 8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline?
The canonical SMILES for 8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline is CN1CC(n2c(Cn3cc(C4CC4)nn3)nc3cnc4ccc(Cl)cc4c32)C(F)(F)C1.
What is the InChIKey of 8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline?
The InChIKey is JMVLVNHZMPXEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N7/c1-29-9-18(21(23,24)11-29)31-19(10-30-8-17(27-28-30)12-2-3-12)26-16-7-25-15-5-4-13(22)6-14(15)20(16)31/h4-8,12,18H,2-3,9-11H2,1H3.
What are the key properties of 8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline?
8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline has a molecular weight of 443.89 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4-cyclopropyltriazol-1-yl)methyl]-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinoline is sourced from PubChem (CID 135325102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).