N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide

C22H16ClF2N7O2 — CID 118198929

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 118198929) has the molecular formula C22H16ClF2N7O2 and a molecular weight of 483.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide
• PubChem CID: 118198929
• Molecular Formula: C22H16ClF2N7O2
• Molecular Weight: 483.87 g/mol
• Exact Mass: 483.10
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2Cc3cn[nH]c3C2)c(-c2cncnc2)c1
• InChI: InChI=1S/C22H16ClF2N7O2/c23-22(24,25)34-17-3-1-16(2-4-17)30-21(33)13-5-18(14-6-26-12-27-7-14)20(28-8-13)32-10-15-9-29-31-19(15)11-32/h1-9,12H,10-11H2,(H,29,31)(H,30,33)
• InChIKey: NDEMPFLSZJJTNU-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 108.92 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	483.87
LogP ≤ 5	4.20
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-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 118198929) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2Cc3cn[nH]c3C2)c(-c2cncnc2)c1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide?

The InChIKey is NDEMPFLSZJJTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N7O2/c23-22(24,25)34-17-3-1-16(2-4-17)30-21(33)13-5-18(14-6-26-12-27-7-14)20(28-8-13)32-10-15-9-29-31-19(15)11-32/h1-9,12H,10-11H2,(H,29,31)(H,30,33).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 483.87 g/mol, XLogP of 4.20, 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-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 118198929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).