N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide

C30H28F3N5O3 — CID 168929359

IUPACN-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide
SMILESCCOc1cc(-c2cc(NC(=O)C(/C=C/C(F)F)=C/C=N\F)ccc2C)cc(-c2ccnc(NC(=O)C3CC3)c2)n1
InChIInChI=1S/C30H28F3N5O3/c1-3-41-28-16-22(14-25(37-28)21-10-12-34-27(15-21)38-30(40)19-5-6-19)24-17-23(8-4-18(24)2)36-29(39)20(11-13-35-33)7-9-26(31)32/h4,7-17,19,26H,3,5-6H2,1-2H3,(H,36,39)(H,34,38,40)/b9-7+,20-11+,35-13-
InChIKeySPGVARKXQMZWDT-UGUCOTHCSA-N
MW563.58 g/mol
LogP6.51
Rot. Bonds11

About N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 168929359) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID168929359
Molecular FormulaC30H28F3N5O3
Molecular Weight563.58 g/mol
Exact Mass563.21
IUPAC NameN-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide
SMILESCCOc1cc(-c2cc(NC(=O)C(/C=C/C(F)F)=C/C=N\F)ccc2C)cc(-c2ccnc(NC(=O)C3CC3)c2)n1
InChIInChI=1S/C30H28F3N5O3/c1-3-41-28-16-22(14-25(37-28)21-10-12-34-27(15-21)38-30(40)19-5-6-19)24-17-23(8-4-18(24)2)36-29(39)20(11-13-35-33)7-9-26(31)32/h4,7-17,19,26H,3,5-6H2,1-2H3,(H,36,39)(H,34,38,40)/b9-7+,20-11+,35-13-
InChIKeySPGVARKXQMZWDT-UGUCOTHCSA-N
XLogP6.51
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[4-[4-[5-(ethylcarbamoylamino)-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide
CID 168928337
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 176572432
N-[4-[4-[5-[[(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropylbut-3-enoyl]amino]-2-methylphenyl]pyrimidin-2-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 168929276
(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide
CID 168929307
N-[3-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-2-yl]-4-methylphenyl]-2-(1-propylcyclopropyl)pyridine-4-carboxamide
CID 168930170
N-[3-[5-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
CID 176572342
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-5-cyclopropylpyridazine-3-carboxamide
CID 176572347
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 168930367
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6-methyl-4-pyridinyl]-4-fluorophenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168930438
N-[6-[5-[5-[2-(difluoromethyl)-4-pyridinyl]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 168930075
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
CID 57411211
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930124

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide (CID 168929359) is N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide is CCOc1cc(-c2cc(NC(=O)C(/C=C/C(F)F)=C/C=N\F)ccc2C)cc(-c2ccnc(NC(=O)C3CC3)c2)n1.
What is the InChIKey of N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is SPGVARKXQMZWDT-UGUCOTHCSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c1-3-41-28-16-22(14-25(37-28)21-10-12-34-27(15-21)38-30(40)19-5-6-19)24-17-23(8-4-18(24)2)36-29(39)20(11-13-35-33)7-9-26(31)32/h4,7-17,19,26H,3,5-6H2,1-2H3,(H,36,39)(H,34,38,40)/b9-7+,20-11+,35-13-.
What are the key properties of N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 563.58 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-[[(E,2E)-5,5-difluoro-2-[(2Z)-2-fluoroiminoethylidene]pent-3-enoyl]amino]-2-methylphenyl]-6-ethoxy-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 168929359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).