5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene

C28H18ClF6N7O2 — CID 171537607

IUPAC5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene
SMILESCn1nc(C(F)(F)F)c2cc(Oc3ccnc(Cl)c3)ccc21.FC(F)(F)c1nn2c3cc(cnc13)Oc1ccnc(c1)CC2
InChIInChI=1S/C14H9ClF3N3O.C14H9F3N4O/c1-21-11-3-2-8(22-9-4-5-19-12(15)7-9)6-10(11)13(20-21)14(16,17)18;15-14(16,17)13-12-11-6-10(7-19-12)22-9-1-3-18-8(5-9)2-4-21(11)20-13/h2-7H,1H3;1,3,5-7H,2,4H2
InChIKeyXPNYTIJIPJEIFR-UHFFFAOYSA-N
MW633.94 g/mol
LogP7.63
Rot. Bonds2

About 5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene

5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene (PubChem CID 171537607) has the molecular formula C28H18ClF6N7O2 and a molecular weight of 633.94 g/mol. Its IUPAC name is 5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene.

Molecular Properties

Compound Name5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene
PubChem CID171537607
Molecular FormulaC28H18ClF6N7O2
Molecular Weight633.94 g/mol
Exact Mass633.11
IUPAC Name5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene
SMILESCn1nc(C(F)(F)F)c2cc(Oc3ccnc(Cl)c3)ccc21.FC(F)(F)c1nn2c3cc(cnc13)Oc1ccnc(c1)CC2
InChIInChI=1S/C14H9ClF3N3O.C14H9F3N4O/c1-21-11-3-2-8(22-9-4-5-19-12(15)7-9)6-10(11)13(20-21)14(16,17)18;15-14(16,17)13-12-11-6-10(7-19-12)22-9-1-3-18-8(5-9)2-4-21(11)20-13/h2-7H,1H3;1,3,5-7H,2,4H2
InChIKeyXPNYTIJIPJEIFR-UHFFFAOYSA-N
XLogP7.63
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.94
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene 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

Vepugratinib
CID 171074967
8-(3,5-dichloro-pyridin-4-ylmethoxy)-2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinoline
CID 44189787
8-((3-chloropyridin-4-yl)methoxy)-2-methyl-4-(1-methyl-1H-pyrazol-5-yl)quinoline
CID 44190672
8-[3-chloro-5-(pyridin-2-yloxymethyl)-pyridin-4-ylmethoxy]-2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinoline
CID 44190943
1-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-ylmethyl}-3-trifluoromethyl-1H-pyridin-2-one
CID 44190944
8-(3,5-Dichloro-pyridin-4-ylmethoxy)-2-methyl-4-pyrazol-1-yl-quinoline
CID 44191225
US9725449, Example 301
CID 122694923
4-[4-(2-Fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
CID 122193712
4-[4-(2-Fluoroethyl)triazol-1-yl]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
CID 122193934
7-chloro-N-[2-[4-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxymethyl]triazol-1-yl]ethyl]quinolin-4-amine
CID 168290157
6-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole
CID 168276217
6-[4-Chloro-3-(difluoromethoxy)phenyl]-1-[(5-methoxypyridin-3-yl)methyl]pyrazolo[4,3-b]pyridine
CID 155389015

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene?
The IUPAC name of 5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene (CID 171537607) is 5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene.
What is the SMILES notation for 5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene?
The canonical SMILES for 5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene is Cn1nc(C(F)(F)F)c2cc(Oc3ccnc(Cl)c3)ccc21.FC(F)(F)c1nn2c3cc(cnc13)Oc1ccnc(c1)CC2.
What is the InChIKey of 5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene?
The InChIKey is XPNYTIJIPJEIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O.C14H9F3N4O/c1-21-11-3-2-8(22-9-4-5-19-12(15)7-9)6-10(11)13(20-21)14(16,17)18;15-14(16,17)13-12-11-6-10(7-19-12)22-9-1-3-18-8(5-9)2-4-21(11)20-13/h2-7H,1H3;1,3,5-7H,2,4H2.
What are the key properties of 5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene?
5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene has a molecular weight of 633.94 g/mol, XLogP of 7.63, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-pyridinyl)oxy]-1-methyl-3-(trifluoromethyl)indazole;12-(trifluoromethyl)-2-oxa-6,10,11,14-tetrazatetracyclo[8.5.2.13,7.013,17]octadeca-1(16),3(18),4,6,11,13(17),14-heptaene is sourced from PubChem (CID 171537607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).