N-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide

C27H17F3N6O3S — CID 58368777

IUPACN-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESCc1ccn2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cccc(F)c6)c5F)c4c3)nc2n1
InChIInChI=1S/C27H17F3N6O3S/c1-14-7-8-36-13-22(34-27(36)33-14)15-9-18-19(12-32-26(18)31-11-15)25(37)23-20(29)5-6-21(24(23)30)35-40(38,39)17-4-2-3-16(28)10-17/h2-13,35H,1H3,(H,31,32)
InChIKeyBGAAUVOHYOXKAR-UHFFFAOYSA-N
MW562.53 g/mol
LogP5.03
Rot. Bonds6

About N-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide

N-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 58368777) has the molecular formula C27H17F3N6O3S and a molecular weight of 562.53 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
PubChem CID58368777
Molecular FormulaC27H17F3N6O3S
Molecular Weight562.53 g/mol
Exact Mass562.10
IUPAC NameN-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESCc1ccn2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cccc(F)c6)c5F)c4c3)nc2n1
InChIInChI=1S/C27H17F3N6O3S/c1-14-7-8-36-13-22(34-27(36)33-14)15-9-18-19(12-32-26(18)31-11-15)25(37)23-20(29)5-6-21(24(23)30)35-40(38,39)17-4-2-3-16(28)10-17/h2-13,35H,1H3,(H,31,32)
InChIKeyBGAAUVOHYOXKAR-UHFFFAOYSA-N
XLogP5.03
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 58368777) is N-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-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-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is Cc1ccn2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cccc(F)c6)c5F)c4c3)nc2n1.
What is the InChIKey of N-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is BGAAUVOHYOXKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N6O3S/c1-14-7-8-36-13-22(34-27(36)33-14)15-9-18-19(12-32-26(18)31-11-15)25(37)23-20(29)5-6-21(24(23)30)35-40(38,39)17-4-2-3-16(28)10-17/h2-13,35H,1H3,(H,31,32).
What are the key properties of N-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 562.53 g/mol, XLogP of 5.03, 6 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-(7-methylimidazo[1,2-a]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58368777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).