ethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C33H29FN4O6 — CID 58686656

IUPACethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C[C@@H](OC(=O)c1ccccc1)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1
InChIInChI=1S/C33H29FN4O6/c1-3-43-32(41)22-10-11-24-23(14-22)15-28(44-33(42)21-7-5-4-6-8-21)29(24)38-31(40)27-16-26(36-18-37-27)30(39)35-17-20-9-12-25(34)19(2)13-20/h4-14,16,18,28-29H,3,15,17H2,1-2H3,(H,35,39)(H,38,40)/t28-,29-/m1/s1
InChIKeyKYDXURYXFUHRTM-FQLXRVMXSA-N
MW596.62 g/mol
LogP4.28
Rot. Bonds9

About ethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

ethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58686656) has the molecular formula C33H29FN4O6 and a molecular weight of 596.62 g/mol. Its IUPAC name is ethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58686656
Molecular FormulaC33H29FN4O6
Molecular Weight596.62 g/mol
Exact Mass596.21
IUPAC Nameethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C[C@@H](OC(=O)c1ccccc1)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1
InChIInChI=1S/C33H29FN4O6/c1-3-43-32(41)22-10-11-24-23(14-22)15-28(44-33(42)21-7-5-4-6-8-21)29(24)38-31(40)27-16-26(36-18-37-27)30(39)35-17-20-9-12-25(34)19(2)13-20/h4-14,16,18,28-29H,3,15,17H2,1-2H3,(H,35,39)(H,38,40)/t28-,29-/m1/s1
InChIKeyKYDXURYXFUHRTM-FQLXRVMXSA-N
XLogP4.28
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.62
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
ethylbenzene;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide
CID 142891347
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrimidine-4,6-dicarboxamide
CID 58686089
methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686578
(1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686765
4-N-[(1S)-5-cyano-2,2-dimethyl-1,3-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686318
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
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
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
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980526
3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide
CID 142891396
methyl (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 59462612

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of ethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 58686656) is ethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for ethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for ethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is CCOC(=O)c1ccc2c(c1)C[C@@H](OC(=O)c1ccccc1)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1.
What is the InChIKey of ethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is KYDXURYXFUHRTM-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H29FN4O6/c1-3-43-32(41)22-10-11-24-23(14-22)15-28(44-33(42)21-7-5-4-6-8-21)29(24)38-31(40)27-16-26(36-18-37-27)30(39)35-17-20-9-12-25(34)19(2)13-20/h4-14,16,18,28-29H,3,15,17H2,1-2H3,(H,35,39)(H,38,40)/t28-,29-/m1/s1.
What are the key properties of ethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
ethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 596.62 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R)-2-benzoyloxy-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58686656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).