5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide

C21H13ClF2N4O3S — CID 168678340

IUPAC5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc3[nH]ccc3c2)c1F
InChIInChI=1S/C21H13ClF2N4O3S/c1-31-21-18(9-14(22)11-27-21)32(29,30)28-17-5-4-16(23)15(19(17)24)3-2-12-8-13-6-7-25-20(13)26-10-12/h4-11,28H,1H3,(H,25,26)
InChIKeyBIQVITRPVMRHMA-UHFFFAOYSA-N
MW474.88 g/mol
LogP4.10
Rot. Bonds4

About 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 168678340) has the molecular formula C21H13ClF2N4O3S and a molecular weight of 474.88 g/mol. Its IUPAC name is 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID168678340
Molecular FormulaC21H13ClF2N4O3S
Molecular Weight474.88 g/mol
Exact Mass474.04
IUPAC Name5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc3[nH]ccc3c2)c1F
InChIInChI=1S/C21H13ClF2N4O3S/c1-31-21-18(9-14(22)11-27-21)32(29,30)28-17-5-4-16(23)15(19(17)24)3-2-12-8-13-6-7-25-20(13)26-10-12/h4-11,28H,1H3,(H,25,26)
InChIKeyBIQVITRPVMRHMA-UHFFFAOYSA-N
XLogP4.10
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.88
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide (CID 168678340) is 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc3[nH]ccc3c2)c1F.
What is the InChIKey of 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is BIQVITRPVMRHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N4O3S/c1-31-21-18(9-14(22)11-27-21)32(29,30)28-17-5-4-16(23)15(19(17)24)3-2-12-8-13-6-7-25-20(13)26-10-12/h4-11,28H,1H3,(H,25,26).
What are the key properties of 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 474.88 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 168678340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).