tert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate

C29H31F2N5O6S2 — CID 59406211

IUPACtert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(-c3ccnc4c3cc(C(F)F)n4S(=O)(=O)c3ccccc3)nc2)CC1
InChIInChI=1S/C29H31F2N5O6S2/c1-29(2,3)42-28(37)35-15-12-19(13-16-35)34-43(38,39)21-9-10-24(33-18-21)22-11-14-32-27-23(22)17-25(26(30)31)36(27)44(40,41)20-7-5-4-6-8-20/h4-11,14,17-19,26,34H,12-13,15-16H2,1-3H3
InChIKeyWHXLHVLVDOOMBA-UHFFFAOYSA-N
MW647.73 g/mol
LogP4.95
Rot. Bonds7

About tert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 59406211) has the molecular formula C29H31F2N5O6S2 and a molecular weight of 647.73 g/mol. Its IUPAC name is tert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID59406211
Molecular FormulaC29H31F2N5O6S2
Molecular Weight647.73 g/mol
Exact Mass647.17
IUPAC Nametert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(-c3ccnc4c3cc(C(F)F)n4S(=O)(=O)c3ccccc3)nc2)CC1
InChIInChI=1S/C29H31F2N5O6S2/c1-29(2,3)42-28(37)35-15-12-19(13-16-35)34-43(38,39)21-9-10-24(33-18-21)22-11-14-32-27-23(22)17-25(26(30)31)36(27)44(40,41)20-7-5-4-6-8-20/h4-11,14,17-19,26,34H,12-13,15-16H2,1-3H3
InChIKeyWHXLHVLVDOOMBA-UHFFFAOYSA-N
XLogP4.95
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.73
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate (CID 59406211) is tert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(-c3ccnc4c3cc(C(F)F)n4S(=O)(=O)c3ccccc3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is WHXLHVLVDOOMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O6S2/c1-29(2,3)42-28(37)35-15-12-19(13-16-35)34-43(38,39)21-9-10-24(33-18-21)22-11-14-32-27-23(22)17-25(26(30)31)36(27)44(40,41)20-7-5-4-6-8-20/h4-11,14,17-19,26,34H,12-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 647.73 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59406211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).