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

C37H37ClF2N6O2S — CID 118130663

IUPAC1-(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
SMILESCOc1cc(F)c(-c2ccc(F)cc2)c2c1N(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)CC21CCN(CC(C)(C)C)CC1
InChIInChI=1S/C37H37ClF2N6O2S/c1-36(2,3)20-45-17-15-37(16-18-45)21-46(32-28(48-4)19-24(40)30(31(32)37)22-9-11-23(39)12-10-22)27-8-6-5-7-25(27)41-34(47)44-35-42-26-13-14-29(38)43-33(26)49-35/h5-14,19H,15-18,20-21H2,1-4H3,(H2,41,42,44,47)
InChIKeyAUSNSWSCBRBTFS-UHFFFAOYSA-N
MW703.26 g/mol
LogP9.47
Rot. Bonds6

About 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

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 (PubChem CID 118130663) has the molecular formula C37H37ClF2N6O2S and a molecular weight of 703.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID118130663
Molecular FormulaC37H37ClF2N6O2S
Molecular Weight703.26 g/mol
Exact Mass702.24
IUPAC Name1-(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
SMILESCOc1cc(F)c(-c2ccc(F)cc2)c2c1N(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)CC21CCN(CC(C)(C)C)CC1
InChIInChI=1S/C37H37ClF2N6O2S/c1-36(2,3)20-45-17-15-37(16-18-45)21-46(32-28(48-4)19-24(40)30(31(32)37)22-9-11-23(39)12-10-22)27-8-6-5-7-25(27)41-34(47)44-35-42-26-13-14-29(38)43-33(26)49-35/h5-14,19H,15-18,20-21H2,1-4H3,(H2,41,42,44,47)
InChIKeyAUSNSWSCBRBTFS-UHFFFAOYSA-N
XLogP9.47
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.26
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(F)c(-c2ccc(F)cc2)c2c1N(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)CC21CCN(CC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is AUSNSWSCBRBTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClF2N6O2S/c1-36(2,3)20-45-17-15-37(16-18-45)21-46(32-28(48-4)19-24(40)30(31(32)37)22-9-11-23(39)12-10-22)27-8-6-5-7-25(27)41-34(47)44-35-42-26-13-14-29(38)43-33(26)49-35/h5-14,19H,15-18,20-21H2,1-4H3,(H2,41,42,44,47).
What are the key properties of 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?
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 has a molecular weight of 703.26 g/mol, XLogP of 9.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[1'-(2,2-dimethylpropyl)-5-fluoro-4-(4-fluorophenyl)-7-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea is sourced from PubChem (CID 118130663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).