N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide

C21H16F3N5O3 — CID 126544424

IUPACN-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide
SMILESO=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)c2ccncc2)c2cccc(F)c2)nc1
InChIInChI=1S/C21H16F3N5O3/c22-15-2-1-3-17(10-15)29(21(32)13-6-8-25-9-7-13)12-16-5-4-14(11-26-16)19(30)27-28-20(31)18(23)24/h1-11,18H,12H2,(H,27,30)(H,28,31)
InChIKeyDNKNPOGBGYKFPO-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.49
Rot. Bonds6

About N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide

N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide (PubChem CID 126544424) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide
PubChem CID126544424
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC NameN-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide
SMILESO=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)c2ccncc2)c2cccc(F)c2)nc1
InChIInChI=1S/C21H16F3N5O3/c22-15-2-1-3-17(10-15)29(21(32)13-6-8-25-9-7-13)12-16-5-4-14(11-26-16)19(30)27-28-20(31)18(23)24/h1-11,18H,12H2,(H,27,30)(H,28,31)
InChIKeyDNKNPOGBGYKFPO-UHFFFAOYSA-N
XLogP2.49
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide?
The IUPAC name of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide (CID 126544424) is N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide?
The canonical SMILES for N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide is O=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)c2ccncc2)c2cccc(F)c2)nc1.
What is the InChIKey of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide?
The InChIKey is DNKNPOGBGYKFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c22-15-2-1-3-17(10-15)29(21(32)13-6-8-25-9-7-13)12-16-5-4-14(11-26-16)19(30)27-28-20(31)18(23)24/h1-11,18H,12H2,(H,27,30)(H,28,31).
What are the key properties of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide?
N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide has a molecular weight of 443.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide is sourced from PubChem (CID 126544424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).