[3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone

C23H22F2N4O3S — CID 156810868

IUPAC[3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1cnc2c(ccn2-c2cccc(C(=O)N3CCS(=O)C3)c2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C23H22F2N4O3S/c24-23(25)5-8-27(9-6-23)22(31)18-12-16-4-7-29(20(16)26-14-18)19-3-1-2-17(13-19)21(30)28-10-11-33(32)15-28/h1-4,7,12-14H,5-6,8-11,15H2
InChIKeyJISOSNIMYPMKFF-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.06
Rot. Bonds3

About [3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone

[3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone (PubChem CID 156810868) has the molecular formula C23H22F2N4O3S and a molecular weight of 472.52 g/mol. Its IUPAC name is [3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone
PubChem CID156810868
Molecular FormulaC23H22F2N4O3S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name[3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1cnc2c(ccn2-c2cccc(C(=O)N3CCS(=O)C3)c2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C23H22F2N4O3S/c24-23(25)5-8-27(9-6-23)22(31)18-12-16-4-7-29(20(16)26-14-18)19-3-1-2-17(13-19)21(30)28-10-11-33(32)15-28/h1-4,7,12-14H,5-6,8-11,15H2
InChIKeyJISOSNIMYPMKFF-UHFFFAOYSA-N
XLogP3.06
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone (CID 156810868) is [3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone is O=C(c1cnc2c(ccn2-c2cccc(C(=O)N3CCS(=O)C3)c2)c1)N1CCC(F)(F)CC1.
What is the InChIKey of [3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone?
The InChIKey is JISOSNIMYPMKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3S/c24-23(25)5-8-27(9-6-23)22(31)18-12-16-4-7-29(20(16)26-14-18)19-3-1-2-17(13-19)21(30)28-10-11-33(32)15-28/h1-4,7,12-14H,5-6,8-11,15H2.
What are the key properties of [3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone?
[3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone has a molecular weight of 472.52 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1-oxo-1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 156810868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).