N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide

C20H16F3N5O — CID 155312490

IUPACN-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide
SMILESC/N=C(/C=C(\N)C(F)(F)F)NC(=O)c1ccc2cc(-c3ccccn3)cnc2c1
InChIInChI=1S/C20H16F3N5O/c1-25-18(10-17(24)20(21,22)23)28-19(29)13-6-5-12-8-14(11-27-16(12)9-13)15-4-2-3-7-26-15/h2-11H,24H2,1H3,(H,25,28,29)/b17-10-
InChIKeyOKGPWCYVOJROAR-YVLHZVERSA-N
MW399.38 g/mol
LogP3.46
Rot. Bonds3

About N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide

N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide (PubChem CID 155312490) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide
PubChem CID155312490
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC NameN-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide
SMILESC/N=C(/C=C(\N)C(F)(F)F)NC(=O)c1ccc2cc(-c3ccccn3)cnc2c1
InChIInChI=1S/C20H16F3N5O/c1-25-18(10-17(24)20(21,22)23)28-19(29)13-6-5-12-8-14(11-27-16(12)9-13)15-4-2-3-7-26-15/h2-11H,24H2,1H3,(H,25,28,29)/b17-10-
InChIKeyOKGPWCYVOJROAR-YVLHZVERSA-N
XLogP3.46
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide?
The IUPAC name of N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide (CID 155312490) is N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide.
What is the SMILES notation for N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide?
The canonical SMILES for N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide is C/N=C(/C=C(\N)C(F)(F)F)NC(=O)c1ccc2cc(-c3ccccn3)cnc2c1.
What is the InChIKey of N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide?
The InChIKey is OKGPWCYVOJROAR-YVLHZVERSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-25-18(10-17(24)20(21,22)23)28-19(29)13-6-5-12-8-14(11-27-16(12)9-13)15-4-2-3-7-26-15/h2-11H,24H2,1H3,(H,25,28,29)/b17-10-.
What are the key properties of N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide?
N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide has a molecular weight of 399.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide is sourced from PubChem (CID 155312490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).