N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide

C22H19ClF2N6O5 — CID 175219459

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide (PubChem CID 175219459) has the molecular formula C22H19ClF2N6O5 and a molecular weight of 520.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide
• PubChem CID: 175219459
• Molecular Formula: C22H19ClF2N6O5
• Molecular Weight: 520.88 g/mol
• Exact Mass: 520.11
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC(O)C2)c(Nc2cnccc2[N+](=O)[O-])c1
• InChI: InChI=1S/C22H19ClF2N6O5/c23-22(24,25)36-16-3-1-14(2-4-16)28-21(33)13-9-17(20(27-10-13)30-8-6-15(32)12-30)29-18-11-26-7-5-19(18)31(34)35/h1-5,7,9-11,15,29,32H,6,8,12H2,(H,28,33)
• InChIKey: HTILZVXLEMVRTK-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 142.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.88
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide (CID 175219459) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC(O)C2)c(Nc2cnccc2[N+](=O)[O-])c1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide?

The InChIKey is HTILZVXLEMVRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6O5/c23-22(24,25)36-16-3-1-14(2-4-16)28-21(33)13-9-17(20(27-10-13)30-8-6-15(32)12-30)29-18-11-26-7-5-19(18)31(34)35/h1-5,7,9-11,15,29,32H,6,8,12H2,(H,28,33).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide has a molecular weight of 520.88 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-[(4-nitro-3-pyridinyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 175219459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).