[4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol

C25H28ClF2N5O3 — CID 118031296

IUPAC[4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3c(C)nn(C)c3C)c3cnc(C)n3C)cc2c(Cl)c1OCC(C)(F)F
InChIInChI=1S/C25H28ClF2N5O3/c1-13-20(14(2)33(6)31-13)25(34,19-11-29-15(3)32(19)5)16-8-9-18-17(10-16)21(26)22(23(30-18)35-7)36-12-24(4,27)28/h8-11,34H,12H2,1-7H3
InChIKeyODURCYDCGTYJAK-UHFFFAOYSA-N
MW519.98 g/mol
LogP4.61
Rot. Bonds7

About [4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol

[4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol (PubChem CID 118031296) has the molecular formula C25H28ClF2N5O3 and a molecular weight of 519.98 g/mol. Its IUPAC name is [4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol
PubChem CID118031296
Molecular FormulaC25H28ClF2N5O3
Molecular Weight519.98 g/mol
Exact Mass519.18
IUPAC Name[4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3c(C)nn(C)c3C)c3cnc(C)n3C)cc2c(Cl)c1OCC(C)(F)F
InChIInChI=1S/C25H28ClF2N5O3/c1-13-20(14(2)33(6)31-13)25(34,19-11-29-15(3)32(19)5)16-8-9-18-17(10-16)21(26)22(23(30-18)35-7)36-12-24(4,27)28/h8-11,34H,12H2,1-7H3
InChIKeyODURCYDCGTYJAK-UHFFFAOYSA-N
XLogP4.61
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol?
The IUPAC name of [4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol (CID 118031296) is [4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol?
The canonical SMILES for [4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol is COc1nc2ccc(C(O)(c3c(C)nn(C)c3C)c3cnc(C)n3C)cc2c(Cl)c1OCC(C)(F)F.
What is the InChIKey of [4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol?
The InChIKey is ODURCYDCGTYJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N5O3/c1-13-20(14(2)33(6)31-13)25(34,19-11-29-15(3)32(19)5)16-8-9-18-17(10-16)21(26)22(23(30-18)35-7)36-12-24(4,27)28/h8-11,34H,12H2,1-7H3.
What are the key properties of [4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol?
[4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol has a molecular weight of 519.98 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(2,2-difluoropropoxy)-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol is sourced from PubChem (CID 118031296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).