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

C25H25ClF2N4O4S — CID 156811167

IUPAC3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)CC1)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C25H25ClF2N4O4S/c26-19-12-17(23(33)30-20-2-9-37(35,36)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)
InChIKeyNJADQTMNBLKSIX-UHFFFAOYSA-N
MW551.02 g/mol
LogP3.86
Rot. Bonds4

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

3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide (PubChem CID 156811167) has the molecular formula C25H25ClF2N4O4S and a molecular weight of 551.02 g/mol. Its IUPAC name is 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide.

Molecular Properties

Compound Name3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide
PubChem CID156811167
Molecular FormulaC25H25ClF2N4O4S
Molecular Weight551.02 g/mol
Exact Mass550.13
IUPAC Name3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)CC1)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C25H25ClF2N4O4S/c26-19-12-17(23(33)30-20-2-9-37(35,36)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)
InChIKeyNJADQTMNBLKSIX-UHFFFAOYSA-N
XLogP3.86
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(1,1-dioxothian-4-yl)benzamide?
The IUPAC name of 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide (CID 156811167) is 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-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-(1,1-dioxothian-4-yl)benzamide?
The canonical SMILES for 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide is O=C(NC1CCS(=O)(=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-(1,1-dioxothian-4-yl)benzamide?
The InChIKey is NJADQTMNBLKSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O4S/c26-19-12-17(23(33)30-20-2-9-37(35,36)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-(1,1-dioxothian-4-yl)benzamide?
3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(1,1-dioxothian-4-yl)benzamide has a molecular weight of 551.02 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1,1-dioxothian-4-yl)benzamide is sourced from PubChem (CID 156811167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).