tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate

C31H28ClFN4O5S — CID 68810857

IUPACtert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1C=CC=CC1(F)c1ccc(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)cn1
InChIInChI=1S/C31H28ClFN4O5S/c1-30(2,3)42-29(39)36-17-21-9-7-8-14-31(21,33)26-13-12-20(16-34-26)27(38)25-19-37(28-24(25)15-22(32)18-35-28)43(40,41)23-10-5-4-6-11-23/h4-16,18-19,21H,17H2,1-3H3,(H,36,39)
InChIKeyQOWSRIONVXCBKL-UHFFFAOYSA-N
MW623.11 g/mol
LogP5.98
Rot. Bonds7

About tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate

tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate (PubChem CID 68810857) has the molecular formula C31H28ClFN4O5S and a molecular weight of 623.11 g/mol. Its IUPAC name is tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate
PubChem CID68810857
Molecular FormulaC31H28ClFN4O5S
Molecular Weight623.11 g/mol
Exact Mass622.15
IUPAC Nametert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1C=CC=CC1(F)c1ccc(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)cn1
InChIInChI=1S/C31H28ClFN4O5S/c1-30(2,3)42-29(39)36-17-21-9-7-8-14-31(21,33)26-13-12-20(16-34-26)27(38)25-19-37(28-24(25)15-22(32)18-35-28)43(40,41)23-10-5-4-6-11-23/h4-16,18-19,21H,17H2,1-3H3,(H,36,39)
InChIKeyQOWSRIONVXCBKL-UHFFFAOYSA-N
XLogP5.98
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.11
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate (CID 68810857) is tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1C=CC=CC1(F)c1ccc(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)cn1.
What is the InChIKey of tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate?
The InChIKey is QOWSRIONVXCBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN4O5S/c1-30(2,3)42-29(39)36-17-21-9-7-8-14-31(21,33)26-13-12-20(16-34-26)27(38)25-19-37(28-24(25)15-22(32)18-35-28)43(40,41)23-10-5-4-6-11-23/h4-16,18-19,21H,17H2,1-3H3,(H,36,39).
What are the key properties of tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate?
tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate has a molecular weight of 623.11 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate is sourced from PubChem (CID 68810857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).