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

C30H25F5N4O3S — CID 58086770

IUPACN-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCCN(c1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H25F5N4O3S/c1-2-3-13-39(43(41,42)21-8-6-20(7-9-21)30(33,34)35)25-11-10-24(31)26(27(25)32)28(40)23-17-38-29-22(23)14-19(16-37-29)18-5-4-12-36-15-18/h4-12,14-17,28,40H,2-3,13H2,1H3,(H,37,38)
InChIKeyMHNKZRVCKNIYCH-UHFFFAOYSA-N
MW616.61 g/mol
LogP7.00
Rot. Bonds9

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

N-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 58086770) has the molecular formula C30H25F5N4O3S and a molecular weight of 616.61 g/mol. Its IUPAC name is N-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID58086770
Molecular FormulaC30H25F5N4O3S
Molecular Weight616.61 g/mol
Exact Mass616.16
IUPAC NameN-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCCN(c1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H25F5N4O3S/c1-2-3-13-39(43(41,42)21-8-6-20(7-9-21)30(33,34)35)25-11-10-24(31)26(27(25)32)28(40)23-17-38-29-22(23)14-19(16-37-29)18-5-4-12-36-15-18/h4-12,14-17,28,40H,2-3,13H2,1H3,(H,37,38)
InChIKeyMHNKZRVCKNIYCH-UHFFFAOYSA-N
XLogP7.00
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 58086770) is N-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is CCCCN(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-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MHNKZRVCKNIYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5N4O3S/c1-2-3-13-39(43(41,42)21-8-6-20(7-9-21)30(33,34)35)25-11-10-24(31)26(27(25)32)28(40)23-17-38-29-22(23)14-19(16-37-29)18-5-4-12-36-15-18/h4-12,14-17,28,40H,2-3,13H2,1H3,(H,37,38).
What are the key properties of N-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 616.61 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58086770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).