N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide

C26H22F5N5O3S2 — CID 146302485

About N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 146302485) has the molecular formula C26H22F5N5O3S2 and a molecular weight of 611.62 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide
• PubChem CID: 146302485
• Molecular Formula: C26H22F5N5O3S2
• Molecular Weight: 611.62 g/mol
• Exact Mass: 611.11
• IUPAC Name: N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncc(-c3ccc(N4CCSCC4)nc3)cc12
• InChI: InChI=1S/C26H22F5N5O3S2/c27-19-2-3-20(35-41(38,39)10-5-26(29,30)31)23(28)22(19)24(37)18-14-34-25-17(18)11-16(13-33-25)15-1-4-21(32-12-15)36-6-8-40-9-7-36/h1-4,11-14,35H,5-10H2,(H,33,34)
• InChIKey: ADBDWLIHFXPCFK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 146302485) is N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncc(-c3ccc(N4CCSCC4)nc3)cc12.

What is the InChIKey of N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The InChIKey is ADBDWLIHFXPCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N5O3S2/c27-19-2-3-20(35-41(38,39)10-5-26(29,30)31)23(28)22(19)24(37)18-14-34-25-17(18)11-16(13-33-25)15-1-4-21(32-12-15)36-6-8-40-9-7-36/h1-4,11-14,35H,5-10H2,(H,33,34).

What are the key properties of N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide?

N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 611.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-(6-thiomorpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 146302485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).