4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide

C31H34F4N4O3 — CID 166807644

IUPAC4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2cc(C(C)(C)O)c(F)c(-c3ccc(C(F)(F)F)cc3)n2)C2CC2)cc(/C=C(/C)N)c1N
InChIInChI=1S/C31H34F4N4O3/c1-16(36)11-19-12-20(13-25(42-4)27(19)37)29(40)38-15-22(17-5-6-17)24-14-23(30(2,3)41)26(32)28(39-24)18-7-9-21(10-8-18)31(33,34)35/h7-14,17,22,41H,5-6,15,36-37H2,1-4H3,(H,38,40)/b16-11-
InChIKeyJATNHXDDAJLEPX-WJDWOHSUSA-N
MW586.63 g/mol
LogP5.97
Rot. Bonds9

About 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide

4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide (PubChem CID 166807644) has the molecular formula C31H34F4N4O3 and a molecular weight of 586.63 g/mol. Its IUPAC name is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide
PubChem CID166807644
Molecular FormulaC31H34F4N4O3
Molecular Weight586.63 g/mol
Exact Mass586.26
IUPAC Name4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2cc(C(C)(C)O)c(F)c(-c3ccc(C(F)(F)F)cc3)n2)C2CC2)cc(/C=C(/C)N)c1N
InChIInChI=1S/C31H34F4N4O3/c1-16(36)11-19-12-20(13-25(42-4)27(19)37)29(40)38-15-22(17-5-6-17)24-14-23(30(2,3)41)26(32)28(39-24)18-7-9-21(10-8-18)31(33,34)35/h7-14,17,22,41H,5-6,15,36-37H2,1-4H3,(H,38,40)/b16-11-
InChIKeyJATNHXDDAJLEPX-WJDWOHSUSA-N
XLogP5.97
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide?
The IUPAC name of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide (CID 166807644) is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide.
What is the SMILES notation for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide?
The canonical SMILES for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide is COc1cc(C(=O)NCC(c2cc(C(C)(C)O)c(F)c(-c3ccc(C(F)(F)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-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide?
The InChIKey is JATNHXDDAJLEPX-WJDWOHSUSA-N. The full InChI is InChI=1S/C31H34F4N4O3/c1-16(36)11-19-12-20(13-25(42-4)27(19)37)29(40)38-15-22(17-5-6-17)24-14-23(30(2,3)41)26(32)28(39-24)18-7-9-21(10-8-18)31(33,34)35/h7-14,17,22,41H,5-6,15,36-37H2,1-4H3,(H,38,40)/b16-11-.
What are the key properties of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide?
4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide has a molecular weight of 586.63 g/mol, XLogP of 5.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-5-methoxybenzamide is sourced from PubChem (CID 166807644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).