tert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H33ClFN5O2S — CID 170030721

IUPACtert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[H]/N=C/Sc1cc(NC(/C=C(\N)c2cc(Cl)ccc2F)=C(/N)C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1C
InChIInChI=1S/C28H33ClFN5O2S/c1-17-5-7-20(14-25(17)38-16-31)34-24(15-23(32)21-13-19(29)6-8-22(21)30)26(33)18-9-11-35(12-10-18)27(36)37-28(2,3)4/h5-9,13-16,31,34H,10-12,32-33H2,1-4H3/b23-15-,26-24+,31-16+
InChIKeyFVMOUFLDJPWGSN-UULHANDGSA-N
MW558.12 g/mol
LogP6.64
Rot. Bonds7

About tert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170030721) has the molecular formula C28H33ClFN5O2S and a molecular weight of 558.12 g/mol. Its IUPAC name is tert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170030721
Molecular FormulaC28H33ClFN5O2S
Molecular Weight558.12 g/mol
Exact Mass557.20
IUPAC Nametert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[H]/N=C/Sc1cc(NC(/C=C(\N)c2cc(Cl)ccc2F)=C(/N)C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1C
InChIInChI=1S/C28H33ClFN5O2S/c1-17-5-7-20(14-25(17)38-16-31)34-24(15-23(32)21-13-19(29)6-8-22(21)30)26(33)18-9-11-35(12-10-18)27(36)37-28(2,3)4/h5-9,13-16,31,34H,10-12,32-33H2,1-4H3/b23-15-,26-24+,31-16+
InChIKeyFVMOUFLDJPWGSN-UULHANDGSA-N
XLogP6.64
TPSA117.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.12
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170030721) is tert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate is [H]/N=C/Sc1cc(NC(/C=C(\N)c2cc(Cl)ccc2F)=C(/N)C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1C.
What is the InChIKey of tert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FVMOUFLDJPWGSN-UULHANDGSA-N. The full InChI is InChI=1S/C28H33ClFN5O2S/c1-17-5-7-20(14-25(17)38-16-31)34-24(15-23(32)21-13-19(29)6-8-22(21)30)26(33)18-9-11-35(12-10-18)27(36)37-28(2,3)4/h5-9,13-16,31,34H,10-12,32-33H2,1-4H3/b23-15-,26-24+,31-16+.
What are the key properties of tert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 558.12 g/mol, XLogP of 6.64, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1E,3Z)-1,4-diamino-4-(5-chloro-2-fluorophenyl)-2-(3-methanimidoylsulfanyl-4-methylanilino)buta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170030721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).