tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate

C42H55F3N6O4Si — CID 89166909

IUPACtert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
SMILESC=CN(/C=C(\C=C\c1cc2cc(CN3CCC(F)CC3)ccc2n1C(=O)OC(C)(C)C)C(=O)Nc1cnn(CC2=CC(F)C(F)C=C2)c1)COCC[Si](C)(C)C
InChIInChI=1S/C42H55F3N6O4Si/c1-8-48(29-54-19-20-56(5,6)7)27-32(40(52)47-35-24-46-50(28-35)26-31-9-13-37(44)38(45)22-31)11-12-36-23-33-21-30(25-49-17-15-34(43)16-18-49)10-14-39(33)51(36)41(53)55-42(2,3)4/h8-14,21-24,27-28,34,37-38H,1,15-20,25-26,29H2,2-7H3,(H,47,52)/b12-11+,32-27+
InChIKeyJYHGMXKMOIPOSO-LRAIYIEHSA-N
MW793.02 g/mol
LogP9.02
Rot. Bonds15

About tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate

tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate (PubChem CID 89166909) has the molecular formula C42H55F3N6O4Si and a molecular weight of 793.02 g/mol. Its IUPAC name is tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
PubChem CID89166909
Molecular FormulaC42H55F3N6O4Si
Molecular Weight793.02 g/mol
Exact Mass792.40
IUPAC Nametert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
SMILESC=CN(/C=C(\C=C\c1cc2cc(CN3CCC(F)CC3)ccc2n1C(=O)OC(C)(C)C)C(=O)Nc1cnn(CC2=CC(F)C(F)C=C2)c1)COCC[Si](C)(C)C
InChIInChI=1S/C42H55F3N6O4Si/c1-8-48(29-54-19-20-56(5,6)7)27-32(40(52)47-35-24-46-50(28-35)26-31-9-13-37(44)38(45)22-31)11-12-36-23-33-21-30(25-49-17-15-34(43)16-18-49)10-14-39(33)51(36)41(53)55-42(2,3)4/h8-14,21-24,27-28,34,37-38H,1,15-20,25-26,29H2,2-7H3,(H,47,52)/b12-11+,32-27+
InChIKeyJYHGMXKMOIPOSO-LRAIYIEHSA-N
XLogP9.02
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.02
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate (CID 89166909) is tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate is C=CN(/C=C(\C=C\c1cc2cc(CN3CCC(F)CC3)ccc2n1C(=O)OC(C)(C)C)C(=O)Nc1cnn(CC2=CC(F)C(F)C=C2)c1)COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
The InChIKey is JYHGMXKMOIPOSO-LRAIYIEHSA-N. The full InChI is InChI=1S/C42H55F3N6O4Si/c1-8-48(29-54-19-20-56(5,6)7)27-32(40(52)47-35-24-46-50(28-35)26-31-9-13-37(44)38(45)22-31)11-12-36-23-33-21-30(25-49-17-15-34(43)16-18-49)10-14-39(33)51(36)41(53)55-42(2,3)4/h8-14,21-24,27-28,34,37-38H,1,15-20,25-26,29H2,2-7H3,(H,47,52)/b12-11+,32-27+.
What are the key properties of tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate has a molecular weight of 793.02 g/mol, XLogP of 9.02, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]pyrazol-4-yl]carbamoyl]-4-[ethenyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate is sourced from PubChem (CID 89166909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).