tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate

C39H38F4N4O4S — CID 155589986

IUPACtert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCc1ccccc1-c1c(F)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1c(F)cc(CCN(CCCF)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C39H38F4N4O4S/c1-25-11-8-9-14-28(25)37-36(43)35-29-23-44-47(52(49,50)27-12-6-5-7-13-27)33(29)15-16-34(35)46(37)24-30-31(41)21-26(22-32(30)42)17-20-45(19-10-18-40)38(48)51-39(2,3)4/h5-9,11-16,21-23H,10,17-20,24H2,1-4H3
InChIKeyNQSVHSRDLUNAEV-UHFFFAOYSA-N
MW734.82 g/mol
LogP8.81
Rot. Bonds11

About tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate

tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate (PubChem CID 155589986) has the molecular formula C39H38F4N4O4S and a molecular weight of 734.82 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate
PubChem CID155589986
Molecular FormulaC39H38F4N4O4S
Molecular Weight734.82 g/mol
Exact Mass734.25
IUPAC Nametert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCc1ccccc1-c1c(F)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1c(F)cc(CCN(CCCF)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C39H38F4N4O4S/c1-25-11-8-9-14-28(25)37-36(43)35-29-23-44-47(52(49,50)27-12-6-5-7-13-27)33(29)15-16-34(35)46(37)24-30-31(41)21-26(22-32(30)42)17-20-45(19-10-18-40)38(48)51-39(2,3)4/h5-9,11-16,21-23H,10,17-20,24H2,1-4H3
InChIKeyNQSVHSRDLUNAEV-UHFFFAOYSA-N
XLogP8.81
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.82
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate (CID 155589986) is tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate is Cc1ccccc1-c1c(F)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1c(F)cc(CCN(CCCF)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The InChIKey is NQSVHSRDLUNAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F4N4O4S/c1-25-11-8-9-14-28(25)37-36(43)35-29-23-44-47(52(49,50)27-12-6-5-7-13-27)33(29)15-16-34(35)46(37)24-30-31(41)21-26(22-32(30)42)17-20-45(19-10-18-40)38(48)51-39(2,3)4/h5-9,11-16,21-23H,10,17-20,24H2,1-4H3.
What are the key properties of tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate?
tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 734.82 g/mol, XLogP of 8.81, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3,5-difluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 155589986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).