5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide

C18H19F2N5O2S — CID 59406231

IUPAC5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide
SMILESO=S(=O)(NC1CCNCC1)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cn1
InChIInChI=1S/C18H19F2N5O2S/c19-17(20)15-9-14-13(5-8-22-18(14)24-15)11-1-2-16(23-10-11)28(26,27)25-12-3-6-21-7-4-12/h1-2,5,8-10,12,17,21,25H,3-4,6-7H2,(H,22,24)
InChIKeyOCJXCLQOIQBGIF-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.59
Rot. Bonds5

About 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide

5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide (PubChem CID 59406231) has the molecular formula C18H19F2N5O2S and a molecular weight of 407.45 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide
PubChem CID59406231
Molecular FormulaC18H19F2N5O2S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide
SMILESO=S(=O)(NC1CCNCC1)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cn1
InChIInChI=1S/C18H19F2N5O2S/c19-17(20)15-9-14-13(5-8-22-18(14)24-15)11-1-2-16(23-10-11)28(26,27)25-12-3-6-21-7-4-12/h1-2,5,8-10,12,17,21,25H,3-4,6-7H2,(H,22,24)
InChIKeyOCJXCLQOIQBGIF-UHFFFAOYSA-N
XLogP2.59
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide?
The IUPAC name of 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide (CID 59406231) is 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide.
What is the SMILES notation for 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide?
The canonical SMILES for 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide is O=S(=O)(NC1CCNCC1)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cn1.
What is the InChIKey of 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide?
The InChIKey is OCJXCLQOIQBGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2S/c19-17(20)15-9-14-13(5-8-22-18(14)24-15)11-1-2-16(23-10-11)28(26,27)25-12-3-6-21-7-4-12/h1-2,5,8-10,12,17,21,25H,3-4,6-7H2,(H,22,24).
What are the key properties of 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide?
5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide has a molecular weight of 407.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-piperidin-4-ylpyridine-2-sulfonamide is sourced from PubChem (CID 59406231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).