4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline

C29H26ClFN4O4S2 — CID 67003516

IUPAC4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline
SMILESCOCOC1(c2ncc(-c3c(Cl)cnc4c3cc(-c3ccc(N)cc3F)n4S(=O)(=O)c3ccc(C)cc3)s2)CCC1
InChIInChI=1S/C29H26ClFN4O4S2/c1-17-4-7-19(8-5-17)41(36,37)35-24(20-9-6-18(32)12-23(20)31)13-21-26(22(30)14-33-27(21)35)25-15-34-28(40-25)29(10-3-11-29)39-16-38-2/h4-9,12-15H,3,10-11,16,32H2,1-2H3
InChIKeyBKRWDUUYDJXHSC-UHFFFAOYSA-N
MW613.14 g/mol
LogP6.75
Rot. Bonds8

About 4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline

4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline (PubChem CID 67003516) has the molecular formula C29H26ClFN4O4S2 and a molecular weight of 613.14 g/mol. Its IUPAC name is 4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline
PubChem CID67003516
Molecular FormulaC29H26ClFN4O4S2
Molecular Weight613.14 g/mol
Exact Mass612.11
IUPAC Name4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline
SMILESCOCOC1(c2ncc(-c3c(Cl)cnc4c3cc(-c3ccc(N)cc3F)n4S(=O)(=O)c3ccc(C)cc3)s2)CCC1
InChIInChI=1S/C29H26ClFN4O4S2/c1-17-4-7-19(8-5-17)41(36,37)35-24(20-9-6-18(32)12-23(20)31)13-21-26(22(30)14-33-27(21)35)25-15-34-28(40-25)29(10-3-11-29)39-16-38-2/h4-9,12-15H,3,10-11,16,32H2,1-2H3
InChIKeyBKRWDUUYDJXHSC-UHFFFAOYSA-N
XLogP6.75
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.14
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline?
The IUPAC name of 4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline (CID 67003516) is 4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline.
What is the SMILES notation for 4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline?
The canonical SMILES for 4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline is COCOC1(c2ncc(-c3c(Cl)cnc4c3cc(-c3ccc(N)cc3F)n4S(=O)(=O)c3ccc(C)cc3)s2)CCC1.
What is the InChIKey of 4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline?
The InChIKey is BKRWDUUYDJXHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O4S2/c1-17-4-7-19(8-5-17)41(36,37)35-24(20-9-6-18(32)12-23(20)31)13-21-26(22(30)14-33-27(21)35)25-15-34-28(40-25)29(10-3-11-29)39-16-38-2/h4-9,12-15H,3,10-11,16,32H2,1-2H3.
What are the key properties of 4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline?
4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline has a molecular weight of 613.14 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3-fluoroaniline is sourced from PubChem (CID 67003516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).