N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C27H19F5N4O3S — CID 58086383

IUPACN-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(c1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H19F5N4O3S/c1-36(40(38,39)18-6-4-17(5-7-18)27(30,31)32)22-9-8-21(28)23(24(22)29)25(37)20-14-35-26-19(20)11-16(13-34-26)15-3-2-10-33-12-15/h2-14,25,37H,1H3,(H,34,35)
InChIKeyCDAVRTJLUADDQJ-UHFFFAOYSA-N
MW574.53 g/mol
LogP5.83
Rot. Bonds6

About N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 58086383) has the molecular formula C27H19F5N4O3S and a molecular weight of 574.53 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID58086383
Molecular FormulaC27H19F5N4O3S
Molecular Weight574.53 g/mol
Exact Mass574.11
IUPAC NameN-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(c1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H19F5N4O3S/c1-36(40(38,39)18-6-4-17(5-7-18)27(30,31)32)22-9-8-21(28)23(24(22)29)25(37)20-14-35-26-19(20)11-16(13-34-26)15-3-2-10-33-12-15/h2-14,25,37H,1H3,(H,34,35)
InChIKeyCDAVRTJLUADDQJ-UHFFFAOYSA-N
XLogP5.83
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 58086383) is N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CN(c1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CDAVRTJLUADDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N4O3S/c1-36(40(38,39)18-6-4-17(5-7-18)27(30,31)32)22-9-8-21(28)23(24(22)29)25(37)20-14-35-26-19(20)11-16(13-34-26)15-3-2-10-33-12-15/h2-14,25,37H,1H3,(H,34,35).
What are the key properties of N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 574.53 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58086383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).