(S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C27H29ClF2N6O2 — CID 138805797

IUPAC(S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc([C@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(F)(F)CC1
InChIInChI=1S/C27H29ClF2N6O2/c1-16-5-7-21(17(2)32-16)27(37,23-14-31-34-35(23)3)18-6-8-22-19(13-18)24(28)20(25(33-22)38-4)15-36-11-9-26(29,30)10-12-36/h5-8,13-14,37H,9-12,15H2,1-4H3/t27-/m0/s1
InChIKeyLIVLLUXPXNXFRM-MHZLTWQESA-N
MW543.02 g/mol
LogP4.55
Rot. Bonds6

About (S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

(S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 138805797) has the molecular formula C27H29ClF2N6O2 and a molecular weight of 543.02 g/mol. Its IUPAC name is (S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
PubChem CID138805797
Molecular FormulaC27H29ClF2N6O2
Molecular Weight543.02 g/mol
Exact Mass542.20
IUPAC Name(S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc([C@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(F)(F)CC1
InChIInChI=1S/C27H29ClF2N6O2/c1-16-5-7-21(17(2)32-16)27(37,23-14-31-34-35(23)3)18-6-8-22-19(13-18)24(28)20(25(33-22)38-4)15-36-11-9-26(29,30)10-12-36/h5-8,13-14,37H,9-12,15H2,1-4H3/t27-/m0/s1
InChIKeyLIVLLUXPXNXFRM-MHZLTWQESA-N
XLogP4.55
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.02
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118031205
(R)-[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 138805806
[4-chloro-3-[(cyclopropylmethylamino)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 129303841
[4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118031218
[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118031220
[4-chloro-3-[1-(dimethylamino)ethenyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118031262
[4-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118022071
(S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 138805724
1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine
CID 118006095
[3-[2-[3-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-3-[(1-methylcyclopropyl)methoxy]quinolin-2-yl]oxymethyl]pyrrolidin-1-yl]ethoxy]-4-chloro-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 129035468
(S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 138805839
[4-chloro-3-[[3-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethyl]-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 129035421

Frequently Asked Questions

What is the IUPAC name of (S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of (S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 138805797) is (S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for (S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for (S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc([C@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(F)(F)CC1.
What is the InChIKey of (S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is LIVLLUXPXNXFRM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29ClF2N6O2/c1-16-5-7-21(17(2)32-16)27(37,23-14-31-34-35(23)3)18-6-8-22-19(13-18)24(28)20(25(33-22)38-4)15-36-11-9-26(29,30)10-12-36/h5-8,13-14,37H,9-12,15H2,1-4H3/t27-/m0/s1.
What are the key properties of (S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
(S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 543.02 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 138805797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).