1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide

C22H22ClFN6O2 — CID 89025531

IUPAC1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide
SMILESC=C/N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ccc(Nc3ccc(F)cc3Cl)cn2)CC1
InChIInChI=1S/C22H22ClFN6O2/c1-2-26-11-14(10-25)20(31)30-22(7-8-22)21(32)28-12-16-4-5-17(13-27-16)29-19-6-3-15(24)9-18(19)23/h2-6,9-11,13,29H,1,7-8,12,25H2,(H,28,32)(H,30,31)/b14-10+,26-11+
InChIKeyMNERHOHMLJUNRS-GARPGXIGSA-N
MW456.91 g/mol
LogP2.94
Rot. Bonds9

About 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide

1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide (PubChem CID 89025531) has the molecular formula C22H22ClFN6O2 and a molecular weight of 456.91 g/mol. Its IUPAC name is 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide
PubChem CID89025531
Molecular FormulaC22H22ClFN6O2
Molecular Weight456.91 g/mol
Exact Mass456.15
IUPAC Name1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide
SMILESC=C/N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ccc(Nc3ccc(F)cc3Cl)cn2)CC1
InChIInChI=1S/C22H22ClFN6O2/c1-2-26-11-14(10-25)20(31)30-22(7-8-22)21(32)28-12-16-4-5-17(13-27-16)29-19-6-3-15(24)9-18(19)23/h2-6,9-11,13,29H,1,7-8,12,25H2,(H,28,32)(H,30,31)/b14-10+,26-11+
InChIKeyMNERHOHMLJUNRS-GARPGXIGSA-N
XLogP2.94
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 52.94
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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Related Compounds

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
1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[4-(2-cyanoanilino)-2-fluorophenyl]methyl]cyclopropane-1-carboxamide
CID 89025634
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
1-amino-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 59496228
N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridazine-4-carboxamide
CID 46899050
N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide
CID 46898150
(2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
CID 89497334
1-amino-N-[[5-(2-bromo-4-chloroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 67541758
1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 173478278
(2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
CID 89497019
N-[1-[[4-(4-fluoro-2-methylanilino)phenyl]methylcarbamoyl]cyclopropyl]-2-methylpyrimidine-5-carboxamide
CID 91173666
(2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
CID 89497250

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide (CID 89025531) is 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-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-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide is C=C/N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ccc(Nc3ccc(F)cc3Cl)cn2)CC1.
What is the InChIKey of 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is MNERHOHMLJUNRS-GARPGXIGSA-N. The full InChI is InChI=1S/C22H22ClFN6O2/c1-2-26-11-14(10-25)20(31)30-22(7-8-22)21(32)28-12-16-4-5-17(13-27-16)29-19-6-3-15(24)9-18(19)23/h2-6,9-11,13,29H,1,7-8,12,25H2,(H,28,32)(H,30,31)/b14-10+,26-11+.
What are the key properties of 1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
1-[[(E)-3-amino-2-(ethenyliminomethyl)prop-2-enoyl]amino]-N-[[5-(2-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 456.91 g/mol, XLogP of 2.94, 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-chloro-4-fluoroanilino)-2-pyridinyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 89025531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).