methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C31H28FN5O6S — CID 58686578

IUPACmethyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C31H28FN5O6S/c1-18-14-19(8-12-24(18)32)17-33-28(38)26-16-27(36-31(35-26)37-44(41,42)22-6-4-3-5-7-22)29(39)34-25-13-10-20-15-21(30(40)43-2)9-11-23(20)25/h3-9,11-12,14-16,25H,10,13,17H2,1-2H3,(H,33,38)(H,34,39)(H,35,36,37)/t25-/m0/s1
InChIKeyUEVCTOOGIUTVFM-VWLOTQADSA-N
MW617.66 g/mol
LogP3.86
Rot. Bonds9

About methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58686578) has the molecular formula C31H28FN5O6S and a molecular weight of 617.66 g/mol. Its IUPAC name is methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58686578
Molecular FormulaC31H28FN5O6S
Molecular Weight617.66 g/mol
Exact Mass617.17
IUPAC Namemethyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C31H28FN5O6S/c1-18-14-19(8-12-24(18)32)17-33-28(38)26-16-27(36-31(35-26)37-44(41,42)22-6-4-3-5-7-22)29(39)34-25-13-10-20-15-21(30(40)43-2)9-11-23(20)25/h3-9,11-12,14-16,25H,10,13,17H2,1-2H3,(H,33,38)(H,34,39)(H,35,36,37)/t25-/m0/s1
InChIKeyUEVCTOOGIUTVFM-VWLOTQADSA-N
XLogP3.86
TPSA156.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.66
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

methyl (1S)-1-[[2-cyano-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686343
4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid
CID 58686434
(1S)-1-[[2-(dimethylamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686572
2-amino-6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686241
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrimidine-4,6-dicarboxamide
CID 58686089
2-amino-6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686442
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-[(4-hydroxy-1-methylimidazol-2-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 91159312
4-N-[(1S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686187
4-N-[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686072
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11576720
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1R)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686662
(1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 71123383

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 58686578) is methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(NS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is UEVCTOOGIUTVFM-VWLOTQADSA-N. The full InChI is InChI=1S/C31H28FN5O6S/c1-18-14-19(8-12-24(18)32)17-33-28(38)26-16-27(36-31(35-26)37-44(41,42)22-6-4-3-5-7-22)29(39)34-25-13-10-20-15-21(30(40)43-2)9-11-23(20)25/h3-9,11-12,14-16,25H,10,13,17H2,1-2H3,(H,33,38)(H,34,39)(H,35,36,37)/t25-/m0/s1.
What are the key properties of methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 617.66 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58686578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).