3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide

C25H25ClF2N4O3S — CID 176661281

IUPAC3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide
SMILESO=C(NC1CCS(=O)CC1)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C25H25ClF2N4O3S/c26-19-12-17(23(33)30-20-2-9-36(35)10-3-20)13-21(14-19)32-6-1-16-11-18(15-29-22(16)32)24(34)31-7-4-25(27,28)5-8-31/h1,6,11-15,20H,2-5,7-10H2,(H,30,33)
InChIKeyUQWYBAOVGOJOPB-UHFFFAOYSA-N
MW535.02 g/mol
LogP4.19
Rot. Bonds4

About 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide

3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide (PubChem CID 176661281) has the molecular formula C25H25ClF2N4O3S and a molecular weight of 535.02 g/mol. Its IUPAC name is 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide.

Molecular Properties

Compound Name3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide
PubChem CID176661281
Molecular FormulaC25H25ClF2N4O3S
Molecular Weight535.02 g/mol
Exact Mass534.13
IUPAC Name3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide
SMILESO=C(NC1CCS(=O)CC1)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C25H25ClF2N4O3S/c26-19-12-17(23(33)30-20-2-9-36(35)10-3-20)13-21(14-19)32-6-1-16-11-18(15-29-22(16)32)24(34)31-7-4-25(27,28)5-8-31/h1,6,11-15,20H,2-5,7-10H2,(H,30,33)
InChIKeyUQWYBAOVGOJOPB-UHFFFAOYSA-N
XLogP4.19
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.02
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide?
The IUPAC name of 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide (CID 176661281) is 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide.
What is the SMILES notation for 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide?
The canonical SMILES for 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide is O=C(NC1CCS(=O)CC1)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.
What is the InChIKey of 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide?
The InChIKey is UQWYBAOVGOJOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O3S/c26-19-12-17(23(33)30-20-2-9-36(35)10-3-20)13-21(14-19)32-6-1-16-11-18(15-29-22(16)32)24(34)31-7-4-25(27,28)5-8-31/h1,6,11-15,20H,2-5,7-10H2,(H,30,33).
What are the key properties of 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide?
3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide has a molecular weight of 535.02 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1-oxothian-4-yl)benzamide is sourced from PubChem (CID 176661281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).