1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

C24H22F6N6O2 — CID 89025515

IUPAC1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
SMILESC=C/N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ccc(Nc3ccc(C(F)(F)F)cc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H22F6N6O2/c1-2-32-11-14(10-31)20(37)36-22(7-8-22)21(38)34-12-16-4-5-17(13-33-16)35-19-6-3-15(23(25,26)27)9-18(19)24(28,29)30/h2-6,9-11,13,35H,1,7-8,12,31H2,(H,34,38)(H,36,37)/b14-10+,32-11+
InChIKeyBYPFTABPQJNVPS-WJBOICPLSA-N
MW540.47 g/mol
LogP4.18
Rot. Bonds9

About 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (PubChem CID 89025515) has the molecular formula C24H22F6N6O2 and a molecular weight of 540.47 g/mol. Its IUPAC name is 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
PubChem CID89025515
Molecular FormulaC24H22F6N6O2
Molecular Weight540.47 g/mol
Exact Mass540.17
IUPAC Name1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
SMILESC=C/N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ccc(Nc3ccc(C(F)(F)F)cc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H22F6N6O2/c1-2-32-11-14(10-31)20(37)36-22(7-8-22)21(38)34-12-16-4-5-17(13-33-16)35-19-6-3-15(23(25,26)27)9-18(19)24(28,29)30/h2-6,9-11,13,35H,1,7-8,12,31H2,(H,34,38)(H,36,37)/b14-10+,32-11+
InChIKeyBYPFTABPQJNVPS-WJBOICPLSA-N
XLogP4.18
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 54.18
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'}

Analyze 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (CID 89025515) is 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is C=C/N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ccc(Nc3ccc(C(F)(F)F)cc3C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is BYPFTABPQJNVPS-WJBOICPLSA-N. The full InChI is InChI=1S/C24H22F6N6O2/c1-2-32-11-14(10-31)20(37)36-22(7-8-22)21(38)34-12-16-4-5-17(13-33-16)35-19-6-3-15(23(25,26)27)9-18(19)24(28,29)30/h2-6,9-11,13,35H,1,7-8,12,31H2,(H,34,38)(H,36,37)/b14-10+,32-11+.
What are the key properties of 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 540.47 g/mol, XLogP of 4.18, 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-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-[2,4-bis(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 89025515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).