1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide

C24H23FN6O2 — CID 89025634

IUPAC1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide
SMILESC=C/N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ccc(Nc3ccccc3C#N)cc2F)CC1
InChIInChI=1S/C24H23FN6O2/c1-2-28-14-18(13-27)22(32)31-24(9-10-24)23(33)29-15-17-7-8-19(11-20(17)25)30-21-6-4-3-5-16(21)12-26/h2-8,11,13-14,30H,1,9-10,15,27H2,(H,29,33)(H,31,32)/b18-13+,28-14+
InChIKeyXRNPPBOHBQWNPX-XWFCGZRHSA-N
MW446.49 g/mol
LogP2.76
Rot. Bonds9

About 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide

1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 89025634) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide
PubChem CID89025634
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide
SMILESC=C/N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ccc(Nc3ccccc3C#N)cc2F)CC1
InChIInChI=1S/C24H23FN6O2/c1-2-28-14-18(13-27)22(32)31-24(9-10-24)23(33)29-15-17-7-8-19(11-20(17)25)30-21-6-4-3-5-16(21)12-26/h2-8,11,13-14,30H,1,9-10,15,27H2,(H,29,33)(H,31,32)/b18-13+,28-14+
InChIKeyXRNPPBOHBQWNPX-XWFCGZRHSA-N
XLogP2.76
TPSA132.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.76
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-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide (CID 89025634) is 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide is C=C/N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ccc(Nc3ccccc3C#N)cc2F)CC1.
What is the InChIKey of 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is XRNPPBOHBQWNPX-XWFCGZRHSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-2-28-14-18(13-27)22(32)31-24(9-10-24)23(33)29-15-17-7-8-19(11-20(17)25)30-21-6-4-3-5-16(21)12-26/h2-8,11,13-14,30H,1,9-10,15,27H2,(H,29,33)(H,31,32)/b18-13+,28-14+.
What are the key properties of 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide?
1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 2.76, 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-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 89025634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).