1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C26H24ClF3N4OS — CID 67003373

IUPAC1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESOC1(c2ncc(-c3c(Cl)cnc4[nH]c(-c5ccc(CN6CCCC(F)(F)C6)c(F)c5)cc34)s2)CCC1
InChIInChI=1S/C26H24ClF3N4OS/c27-18-11-31-23-17(22(18)21-12-32-24(36-21)25(35)5-1-6-25)10-20(33-23)15-3-4-16(19(28)9-15)13-34-8-2-7-26(29,30)14-34/h3-4,9-12,35H,1-2,5-8,13-14H2,(H,31,33)
InChIKeyZROQVRCXZTVIKZ-UHFFFAOYSA-N
MW533.02 g/mol
LogP6.75
Rot. Bonds5

About 1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67003373) has the molecular formula C26H24ClF3N4OS and a molecular weight of 533.02 g/mol. Its IUPAC name is 1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID67003373
Molecular FormulaC26H24ClF3N4OS
Molecular Weight533.02 g/mol
Exact Mass532.13
IUPAC Name1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESOC1(c2ncc(-c3c(Cl)cnc4[nH]c(-c5ccc(CN6CCCC(F)(F)C6)c(F)c5)cc34)s2)CCC1
InChIInChI=1S/C26H24ClF3N4OS/c27-18-11-31-23-17(22(18)21-12-32-24(36-21)25(35)5-1-6-25)10-20(33-23)15-3-4-16(19(28)9-15)13-34-8-2-7-26(29,30)14-34/h3-4,9-12,35H,1-2,5-8,13-14H2,(H,31,33)
InChIKeyZROQVRCXZTVIKZ-UHFFFAOYSA-N
XLogP6.75
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.02
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[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-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67003373) is 1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[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-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is OC1(c2ncc(-c3c(Cl)cnc4[nH]c(-c5ccc(CN6CCCC(F)(F)C6)c(F)c5)cc34)s2)CCC1.
What is the InChIKey of 1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is ZROQVRCXZTVIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4OS/c27-18-11-31-23-17(22(18)21-12-32-24(36-21)25(35)5-1-6-25)10-20(33-23)15-3-4-16(19(28)9-15)13-34-8-2-7-26(29,30)14-34/h3-4,9-12,35H,1-2,5-8,13-14H2,(H,31,33).
What are the key properties of 1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 533.02 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67003373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).