4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide

C30H35FN4O4 — CID 156896166

IUPAC4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(C(C)(C)O)cc(-c3ccc(F)cc3)n2)C2CC2)cc(/C=C(/C)N)c1N
InChIInChI=1S/C30H35FN4O4/c1-17(32)11-19-12-20(13-25(39-4)27(19)33)28(36)34-16-30(38,21-7-8-21)26-15-22(29(2,3)37)14-24(35-26)18-5-9-23(31)10-6-18/h5-6,9-15,21,37-38H,7-8,16,32-33H2,1-4H3,(H,34,36)/b17-11-
InChIKeyCWCPXODUTMNDSF-BOPFTXTBSA-N
MW534.63 g/mol
LogP4.05
Rot. Bonds9

About 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide

4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide (PubChem CID 156896166) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide
PubChem CID156896166
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Name4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(C(C)(C)O)cc(-c3ccc(F)cc3)n2)C2CC2)cc(/C=C(/C)N)c1N
InChIInChI=1S/C30H35FN4O4/c1-17(32)11-19-12-20(13-25(39-4)27(19)33)28(36)34-16-30(38,21-7-8-21)26-15-22(29(2,3)37)14-24(35-26)18-5-9-23(31)10-6-18/h5-6,9-15,21,37-38H,7-8,16,32-33H2,1-4H3,(H,34,36)/b17-11-
InChIKeyCWCPXODUTMNDSF-BOPFTXTBSA-N
XLogP4.05
TPSA143.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide?
The IUPAC name of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide (CID 156896166) is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide.
What is the SMILES notation for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide?
The canonical SMILES for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)O)cc(-c3ccc(F)cc3)n2)C2CC2)cc(/C=C(/C)N)c1N.
What is the InChIKey of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide?
The InChIKey is CWCPXODUTMNDSF-BOPFTXTBSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-17(32)11-19-12-20(13-25(39-4)27(19)33)28(36)34-16-30(38,21-7-8-21)26-15-22(29(2,3)37)14-24(35-26)18-5-9-23(31)10-6-18/h5-6,9-15,21,37-38H,7-8,16,32-33H2,1-4H3,(H,34,36)/b17-11-.
What are the key properties of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide?
4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide has a molecular weight of 534.63 g/mol, XLogP of 4.05, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide is sourced from PubChem (CID 156896166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).