N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide

C34H39F2N5O5S — CID 58608283

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(CN4CCN(C(=O)c5c(F)cccc5F)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C34H39F2N5O5S/c1-34(2,3)23-18-26(31(46-5)27(19-23)38-47(6,44)45)37-32(42)28-17-21-9-7-10-22(30(21)39(28)4)20-40-13-15-41(16-14-40)33(43)29-24(35)11-8-12-25(29)36/h7-12,17-19,38H,13-16,20H2,1-6H3,(H,37,42)
InChIKeyINMFALUEFWQWKY-UHFFFAOYSA-N
MW667.78 g/mol
LogP5.34
Rot. Bonds8

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide (PubChem CID 58608283) has the molecular formula C34H39F2N5O5S and a molecular weight of 667.78 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide
PubChem CID58608283
Molecular FormulaC34H39F2N5O5S
Molecular Weight667.78 g/mol
Exact Mass667.26
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(CN4CCN(C(=O)c5c(F)cccc5F)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C34H39F2N5O5S/c1-34(2,3)23-18-26(31(46-5)27(19-23)38-47(6,44)45)37-32(42)28-17-21-9-7-10-22(30(21)39(28)4)20-40-13-15-41(16-14-40)33(43)29-24(35)11-8-12-25(29)36/h7-12,17-19,38H,13-16,20H2,1-6H3,(H,37,42)
InChIKeyINMFALUEFWQWKY-UHFFFAOYSA-N
XLogP5.34
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.78
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide (CID 58608283) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(CN4CCN(C(=O)c5c(F)cccc5F)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide?
The InChIKey is INMFALUEFWQWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N5O5S/c1-34(2,3)23-18-26(31(46-5)27(19-23)38-47(6,44)45)37-32(42)28-17-21-9-7-10-22(30(21)39(28)4)20-40-13-15-41(16-14-40)33(43)29-24(35)11-8-12-25(29)36/h7-12,17-19,38H,13-16,20H2,1-6H3,(H,37,42).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide has a molecular weight of 667.78 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 58608283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).