tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate

C33H35ClF2N4O6S — CID 131736432

IUPACtert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCS(=O)(=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C33H35ClF2N4O6S/c1-7-14-47(44,45)40(31(42)28(18(2)3)39-32(43)46-33(4,5)6)25-13-12-24(35)26(27(25)36)29(41)23-17-38-30-22(23)15-20(16-37-30)19-8-10-21(34)11-9-19/h8-13,15-18,28H,7,14H2,1-6H3,(H,37,38)(H,39,43)/t28-/m0/s1
InChIKeyZEFJJISJPGHUTR-NDEPHWFRSA-N
MW689.18 g/mol
LogP7.01
Rot. Bonds10

About tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 131736432) has the molecular formula C33H35ClF2N4O6S and a molecular weight of 689.18 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID131736432
Molecular FormulaC33H35ClF2N4O6S
Molecular Weight689.18 g/mol
Exact Mass688.19
IUPAC Nametert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCS(=O)(=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C33H35ClF2N4O6S/c1-7-14-47(44,45)40(31(42)28(18(2)3)39-32(43)46-33(4,5)6)25-13-12-24(35)26(27(25)36)29(41)23-17-38-30-22(23)15-20(16-37-30)19-8-10-21(34)11-9-19/h8-13,15-18,28H,7,14H2,1-6H3,(H,37,38)(H,39,43)/t28-/m0/s1
InChIKeyZEFJJISJPGHUTR-NDEPHWFRSA-N
XLogP7.01
TPSA138.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.18
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 131736432) is tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCS(=O)(=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZEFJJISJPGHUTR-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H35ClF2N4O6S/c1-7-14-47(44,45)40(31(42)28(18(2)3)39-32(43)46-33(4,5)6)25-13-12-24(35)26(27(25)36)29(41)23-17-38-30-22(23)15-20(16-37-30)19-8-10-21(34)11-9-19/h8-13,15-18,28H,7,14H2,1-6H3,(H,37,38)(H,39,43)/t28-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 689.18 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-N-propylsulfonylanilino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 131736432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).