N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide

C25H22ClF2N3O4S — CID 146302474

IUPACN-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC)cc4Cl)cc23)c1F
InChIInChI=1S/C25H22ClF2N3O4S/c1-3-4-9-36(33,34)31-21-8-7-20(27)22(23(21)28)24(32)18-13-30-25-17(18)10-14(12-29-25)16-6-5-15(35-2)11-19(16)26/h5-8,10-13,31H,3-4,9H2,1-2H3,(H,29,30)
InChIKeyDXWMTMRZAWNBFF-UHFFFAOYSA-N
MW533.98 g/mol
LogP5.94
Rot. Bonds9

About N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide

N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide (PubChem CID 146302474) has the molecular formula C25H22ClF2N3O4S and a molecular weight of 533.98 g/mol. Its IUPAC name is N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide
PubChem CID146302474
Molecular FormulaC25H22ClF2N3O4S
Molecular Weight533.98 g/mol
Exact Mass533.10
IUPAC NameN-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC)cc4Cl)cc23)c1F
InChIInChI=1S/C25H22ClF2N3O4S/c1-3-4-9-36(33,34)31-21-8-7-20(27)22(23(21)28)24(32)18-13-30-25-17(18)10-14(12-29-25)16-6-5-15(35-2)11-19(16)26/h5-8,10-13,31H,3-4,9H2,1-2H3,(H,29,30)
InChIKeyDXWMTMRZAWNBFF-UHFFFAOYSA-N
XLogP5.94
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.98
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide (CID 146302474) is N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC)cc4Cl)cc23)c1F.
What is the InChIKey of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide?
The InChIKey is DXWMTMRZAWNBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N3O4S/c1-3-4-9-36(33,34)31-21-8-7-20(27)22(23(21)28)24(32)18-13-30-25-17(18)10-14(12-29-25)16-6-5-15(35-2)11-19(16)26/h5-8,10-13,31H,3-4,9H2,1-2H3,(H,29,30).
What are the key properties of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide?
N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide has a molecular weight of 533.98 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide is sourced from PubChem (CID 146302474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).