1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

C24H23F5N6O2 — CID 89025507

IUPAC1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
SMILESC=C(C)/N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ncc(Nc3ccc(F)cc3C(F)(F)F)cc2F)CC1
InChIInChI=1S/C24H23F5N6O2/c1-13(2)31-10-14(9-30)21(36)35-23(5-6-23)22(37)33-12-20-18(26)8-16(11-32-20)34-19-4-3-15(25)7-17(19)24(27,28)29/h3-4,7-11,34H,1,5-6,12,30H2,2H3,(H,33,37)(H,35,36)/b14-9+,31-10+
InChIKeySJQYBGOYUVZZEE-VHBKVYIHSA-N
MW522.48 g/mol
LogP3.83
Rot. Bonds9

About 1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (PubChem CID 89025507) has the molecular formula C24H23F5N6O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
PubChem CID89025507
Molecular FormulaC24H23F5N6O2
Molecular Weight522.48 g/mol
Exact Mass522.18
IUPAC Name1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
SMILESC=C(C)/N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ncc(Nc3ccc(F)cc3C(F)(F)F)cc2F)CC1
InChIInChI=1S/C24H23F5N6O2/c1-13(2)31-10-14(9-30)21(36)35-23(5-6-23)22(37)33-12-20-18(26)8-16(11-32-20)34-19-4-3-15(25)7-17(19)24(27,28)29/h3-4,7-11,34H,1,5-6,12,30H2,2H3,(H,33,37)(H,35,36)/b14-9+,31-10+
InChIKeySJQYBGOYUVZZEE-VHBKVYIHSA-N
XLogP3.83
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (CID 89025507) is 1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is C=C(C)/N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ncc(Nc3ccc(F)cc3C(F)(F)F)cc2F)CC1.
What is the InChIKey of 1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is SJQYBGOYUVZZEE-VHBKVYIHSA-N. The full InChI is InChI=1S/C24H23F5N6O2/c1-13(2)31-10-14(9-30)21(36)35-23(5-6-23)22(37)33-12-20-18(26)8-16(11-32-20)34-19-4-3-15(25)7-17(19)24(27,28)29/h3-4,7-11,34H,1,5-6,12,30H2,2H3,(H,33,37)(H,35,36)/b14-9+,31-10+.
What are the key properties of 1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 522.48 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 89025507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).