tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate

C25H24F2N4O4S — CID 59362605

IUPACtert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(C(F)F)n1
InChIInChI=1S/C25H24F2N4O4S/c1-25(2,3)35-24(32)29-14-17-12-16(13-21(30-17)22(26)27)20-15-31(23-19(20)10-7-11-28-23)36(33,34)18-8-5-4-6-9-18/h4-13,15,22H,14H2,1-3H3,(H,29,32)
InChIKeyLITGRXJIPXDVLZ-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.30
Rot. Bonds6

About tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate

tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate (PubChem CID 59362605) has the molecular formula C25H24F2N4O4S and a molecular weight of 514.55 g/mol. Its IUPAC name is tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate
PubChem CID59362605
Molecular FormulaC25H24F2N4O4S
Molecular Weight514.55 g/mol
Exact Mass514.15
IUPAC Nametert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(C(F)F)n1
InChIInChI=1S/C25H24F2N4O4S/c1-25(2,3)35-24(32)29-14-17-12-16(13-21(30-17)22(26)27)20-15-31(23-19(20)10-7-11-28-23)36(33,34)18-8-5-4-6-9-18/h4-13,15,22H,14H2,1-3H3,(H,29,32)
InChIKeyLITGRXJIPXDVLZ-UHFFFAOYSA-N
XLogP5.30
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate (CID 59362605) is tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(C(F)F)n1.
What is the InChIKey of tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate?
The InChIKey is LITGRXJIPXDVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4S/c1-25(2,3)35-24(32)29-14-17-12-16(13-21(30-17)22(26)27)20-15-31(23-19(20)10-7-11-28-23)36(33,34)18-8-5-4-6-9-18/h4-13,15,22H,14H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate has a molecular weight of 514.55 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 59362605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).