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

C28H18F3N5O3S — CID 58368816

IUPACN-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESCn1cc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cccc(F)c6)c5F)c4c3)ccc2n1
InChIInChI=1S/C28H18F3N5O3S/c1-36-14-17-9-15(5-7-23(17)34-36)16-10-20-21(13-33-28(20)32-12-16)27(37)25-22(30)6-8-24(26(25)31)35-40(38,39)19-4-2-3-18(29)11-19/h2-14,35H,1H3,(H,32,33)
InChIKeyKHEHFCWHTPOOQH-UHFFFAOYSA-N
MW561.55 g/mol
LogP5.57
Rot. Bonds6

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

N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 58368816) has the molecular formula C28H18F3N5O3S and a molecular weight of 561.55 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
PubChem CID58368816
Molecular FormulaC28H18F3N5O3S
Molecular Weight561.55 g/mol
Exact Mass561.11
IUPAC NameN-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESCn1cc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cccc(F)c6)c5F)c4c3)ccc2n1
InChIInChI=1S/C28H18F3N5O3S/c1-36-14-17-9-15(5-7-23(17)34-36)16-10-20-21(13-33-28(20)32-12-16)27(37)25-22(30)6-8-24(26(25)31)35-40(38,39)19-4-2-3-18(29)11-19/h2-14,35H,1H3,(H,32,33)
InChIKeyKHEHFCWHTPOOQH-UHFFFAOYSA-N
XLogP5.57
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 58368816) is N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is Cn1cc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cccc(F)c6)c5F)c4c3)ccc2n1.
What is the InChIKey of N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is KHEHFCWHTPOOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N5O3S/c1-36-14-17-9-15(5-7-23(17)34-36)16-10-20-21(13-33-28(20)32-12-16)27(37)25-22(30)6-8-24(26(25)31)35-40(38,39)19-4-2-3-18(29)11-19/h2-14,35H,1H3,(H,32,33).
What are the key properties of N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 561.55 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58368816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).