1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C33H31ClF2N4O3S2 — CID 67003682

IUPAC1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(CN4CCC(F)CC4)c(F)c3)cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc32)cc1
InChIInChI=1S/C33H31ClF2N4O3S2/c1-20-3-7-24(8-4-20)45(42,43)40-28(21-5-6-22(27(36)15-21)19-39-13-9-23(35)10-14-39)16-25-30(26(34)17-37-31(25)40)29-18-38-32(44-29)33(41)11-2-12-33/h3-8,15-18,23,41H,2,9-14,19H2,1H3
InChIKeyWHEJAHRZHWRXFF-UHFFFAOYSA-N
MW669.22 g/mol
LogP7.47
Rot. Bonds7

About 1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67003682) has the molecular formula C33H31ClF2N4O3S2 and a molecular weight of 669.22 g/mol. Its IUPAC name is 1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID67003682
Molecular FormulaC33H31ClF2N4O3S2
Molecular Weight669.22 g/mol
Exact Mass668.15
IUPAC Name1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(CN4CCC(F)CC4)c(F)c3)cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc32)cc1
InChIInChI=1S/C33H31ClF2N4O3S2/c1-20-3-7-24(8-4-20)45(42,43)40-28(21-5-6-22(27(36)15-21)19-39-13-9-23(35)10-14-39)16-25-30(26(34)17-37-31(25)40)29-18-38-32(44-29)33(41)11-2-12-33/h3-8,15-18,23,41H,2,9-14,19H2,1H3
InChIKeyWHEJAHRZHWRXFF-UHFFFAOYSA-N
XLogP7.47
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.22
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67003682) is 1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1ccc(S(=O)(=O)n2c(-c3ccc(CN4CCC(F)CC4)c(F)c3)cc3c(-c4cnc(C5(O)CCC5)s4)c(Cl)cnc32)cc1.
What is the InChIKey of 1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is WHEJAHRZHWRXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF2N4O3S2/c1-20-3-7-24(8-4-20)45(42,43)40-28(21-5-6-22(27(36)15-21)19-39-13-9-23(35)10-14-39)16-25-30(26(34)17-37-31(25)40)29-18-38-32(44-29)33(41)11-2-12-33/h3-8,15-18,23,41H,2,9-14,19H2,1H3.
What are the key properties of 1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 669.22 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-chloro-2-[3-fluoro-4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67003682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).