[4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C25H24ClF2N5O3 — CID 118022829

IUPAC[4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1CC1(F)F
InChIInChI=1S/C25H24ClF2N5O3/c1-13-5-7-18(14(2)30-13)25(34,20-11-29-32-33(20)3)15-6-8-19-17(9-15)21(26)22(23(31-19)35-4)36-12-16-10-24(16,27)28/h5-9,11,16,34H,10,12H2,1-4H3
InChIKeySJYAHOJSKFWDFR-UHFFFAOYSA-N
MW515.95 g/mol
LogP4.36
Rot. Bonds7

About [4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

[4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118022829) has the molecular formula C25H24ClF2N5O3 and a molecular weight of 515.95 g/mol. Its IUPAC name is [4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
PubChem CID118022829
Molecular FormulaC25H24ClF2N5O3
Molecular Weight515.95 g/mol
Exact Mass515.15
IUPAC Name[4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1CC1(F)F
InChIInChI=1S/C25H24ClF2N5O3/c1-13-5-7-18(14(2)30-13)25(34,20-11-29-32-33(20)3)15-6-8-19-17(9-15)21(26)22(23(31-19)35-4)36-12-16-10-24(16,27)28/h5-9,11,16,34H,10,12H2,1-4H3
InChIKeySJYAHOJSKFWDFR-UHFFFAOYSA-N
XLogP4.36
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 54.36
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-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118022829) is [4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1CC1(F)F.
What is the InChIKey of [4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is SJYAHOJSKFWDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N5O3/c1-13-5-7-18(14(2)30-13)25(34,20-11-29-32-33(20)3)15-6-8-19-17(9-15)21(26)22(23(31-19)35-4)36-12-16-10-24(16,27)28/h5-9,11,16,34H,10,12H2,1-4H3.
What are the key properties of [4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-3-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 515.95 g/mol, XLogP of 4.36, 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-difluorocyclopropyl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118022829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).