1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea

C26H18ClF4N7O3S — CID 136612403

IUPAC1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)cc(F)c(-c3noc(C(F)(F)F)n3)c21
InChIInChI=1S/C26H18ClF4N7O3S/c1-25(2)10-38(19-15(39)9-11(28)17(18(19)25)20-35-22(41-37-20)26(29,30)31)14-6-4-3-5-12(14)32-23(40)36-24-33-13-7-8-16(27)34-21(13)42-24/h3-9,39H,10H2,1-2H3,(H2,32,33,36,40)
InChIKeyLIFQNNPEVCWLBJ-UHFFFAOYSA-N
MW619.99 g/mol
LogP7.33
Rot. Bonds4

About 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea

1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea (PubChem CID 136612403) has the molecular formula C26H18ClF4N7O3S and a molecular weight of 619.99 g/mol. Its IUPAC name is 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea
PubChem CID136612403
Molecular FormulaC26H18ClF4N7O3S
Molecular Weight619.99 g/mol
Exact Mass619.08
IUPAC Name1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)cc(F)c(-c3noc(C(F)(F)F)n3)c21
InChIInChI=1S/C26H18ClF4N7O3S/c1-25(2)10-38(19-15(39)9-11(28)17(18(19)25)20-35-22(41-37-20)26(29,30)31)14-6-4-3-5-12(14)32-23(40)36-24-33-13-7-8-16(27)34-21(13)42-24/h3-9,39H,10H2,1-2H3,(H2,32,33,36,40)
InChIKeyLIFQNNPEVCWLBJ-UHFFFAOYSA-N
XLogP7.33
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.99
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea with MolForge

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Related Compounds

1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-2H-indol-1-yl]phenyl]urea
CID 136970162
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 136970184
1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-5-fluoro-4-(4-fluorophenyl)-7-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 118130663
1-[1-(5-chloro-2-methylphenyl)sulfanylethenyl]-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 144565826
1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 136992603
1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 136970161
1-(8-chloro-4,5-dihydro-1-benzothiepin-2-yl)-3-[2-[4-(4-chlorophenyl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 123805232
1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[4-chloro-1'-[3-[6-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]-3-pyridinyl]-2-methylpropyl]-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 144565835
1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-piperidin-4-ylurea
CID 90034750
1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea
CID 118365999
1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea
CID 123517639
1-(2-chloro-1,3-thiazol-4-yl)-3-[2-[1'-(2,2-dimethylpropyl)-4-(6-fluoro-1,3-benzothiazol-2-yl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 136992594

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea?
The IUPAC name of 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea (CID 136612403) is 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea?
The canonical SMILES for 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea is CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)cc(F)c(-c3noc(C(F)(F)F)n3)c21.
What is the InChIKey of 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea?
The InChIKey is LIFQNNPEVCWLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF4N7O3S/c1-25(2)10-38(19-15(39)9-11(28)17(18(19)25)20-35-22(41-37-20)26(29,30)31)14-6-4-3-5-12(14)32-23(40)36-24-33-13-7-8-16(27)34-21(13)42-24/h3-9,39H,10H2,1-2H3,(H2,32,33,36,40).
What are the key properties of 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea?
1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea has a molecular weight of 619.99 g/mol, XLogP of 7.33, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2H-indol-1-yl]phenyl]urea is sourced from PubChem (CID 136612403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).