N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide

C23H22ClF2N5O3 — CID 118919183

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide (PubChem CID 118919183) has the molecular formula C23H22ClF2N5O3 and a molecular weight of 489.91 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide
• PubChem CID: 118919183
• Molecular Formula: C23H22ClF2N5O3
• Molecular Weight: 489.91 g/mol
• Exact Mass: 489.14
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide
• SMILES: Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2C[C@H](C)[C@@H](O)C2)cn1
• InChI: InChI=1S/C23H22ClF2N5O3/c1-13-11-31(12-20(13)32)21-19(16-9-27-14(2)28-10-16)7-15(8-29-21)22(33)30-17-3-5-18(6-4-17)34-23(24,25)26/h3-10,13,20,32H,11-12H2,1-2H3,(H,30,33)/t13-,20-/m0/s1
• InChIKey: HAVFEPYHMZHXDF-RBZFPXEDSA-N
• XLogP: 4.08
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.91
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide (CID 118919183) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide is Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2C[C@H](C)[C@@H](O)C2)cn1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide?

The InChIKey is HAVFEPYHMZHXDF-RBZFPXEDSA-N. The full InChI is InChI=1S/C23H22ClF2N5O3/c1-13-11-31(12-20(13)32)21-19(16-9-27-14(2)28-10-16)7-15(8-29-21)22(33)30-17-3-5-18(6-4-17)34-23(24,25)26/h3-10,13,20,32H,11-12H2,1-2H3,(H,30,33)/t13-,20-/m0/s1.

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide has a molecular weight of 489.91 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118919183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).