N-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide

C27H16F3N5O3S2 — CID 67301566

IUPACN-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3ccc(-c4ccn[nH]4)s3)cc12
InChIInChI=1S/C27H16F3N5O3S2/c28-15-2-1-3-16(11-15)40(37,38)35-21-5-4-19(29)24(25(21)30)26(36)18-13-32-27-17(18)10-14(12-31-27)22-6-7-23(39-22)20-8-9-33-34-20/h1-13,35H,(H,31,32)(H,33,34)
InChIKeyTYNMMDRPQPMYAV-UHFFFAOYSA-N
MW579.59 g/mol
LogP6.13
Rot. Bonds7

About N-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide

N-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 67301566) has the molecular formula C27H16F3N5O3S2 and a molecular weight of 579.59 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
PubChem CID67301566
Molecular FormulaC27H16F3N5O3S2
Molecular Weight579.59 g/mol
Exact Mass579.06
IUPAC NameN-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3ccc(-c4ccn[nH]4)s3)cc12
InChIInChI=1S/C27H16F3N5O3S2/c28-15-2-1-3-16(11-15)40(37,38)35-21-5-4-19(29)24(25(21)30)26(36)18-13-32-27-17(18)10-14(12-31-27)22-6-7-23(39-22)20-8-9-33-34-20/h1-13,35H,(H,31,32)(H,33,34)
InChIKeyTYNMMDRPQPMYAV-UHFFFAOYSA-N
XLogP6.13
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 67301566) is N-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3ccc(-c4ccn[nH]4)s3)cc12.
What is the InChIKey of N-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is TYNMMDRPQPMYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F3N5O3S2/c28-15-2-1-3-16(11-15)40(37,38)35-21-5-4-19(29)24(25(21)30)26(36)18-13-32-27-17(18)10-14(12-31-27)22-6-7-23(39-22)20-8-9-33-34-20/h1-13,35H,(H,31,32)(H,33,34).
What are the key properties of N-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 579.59 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 67301566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).