N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide

C33H33ClF2N5O6P — CID 134267745

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 134267745) has the molecular formula C33H33ClF2N5O6P and a molecular weight of 700.08 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
• PubChem CID: 134267745
• Molecular Formula: C33H33ClF2N5O6P
• Molecular Weight: 700.08 g/mol
• Exact Mass: 699.18
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC(OP3OCc4ccccc4CO3)C2)c(-c2ccnn2C2CCCCO2)c1
• InChI: InChI=1S/C33H33ClF2N5O6P/c34-33(35,36)46-26-10-8-25(9-11-26)39-32(42)24-17-28(29-12-14-38-41(29)30-7-3-4-16-43-30)31(37-18-24)40-15-13-27(19-40)47-48-44-20-22-5-1-2-6-23(22)21-45-48/h1-2,5-6,8-12,14,17-18,27,30H,3-4,7,13,15-16,19-21H2,(H,39,42)
• InChIKey: NQVHBGRPSPJLIG-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 109.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.08
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (CID 134267745) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC(OP3OCc4ccccc4CO3)C2)c(-c2ccnn2C2CCCCO2)c1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?

The InChIKey is NQVHBGRPSPJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N5O6P/c34-33(35,36)46-26-10-8-25(9-11-26)39-32(42)24-17-28(29-12-14-38-41(29)30-7-3-4-16-43-30)31(37-18-24)40-15-13-27(19-40)47-48-44-20-22-5-1-2-6-23(22)21-45-48/h1-2,5-6,8-12,14,17-18,27,30H,3-4,7,13,15-16,19-21H2,(H,39,42).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 700.08 g/mol, XLogP of 7.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134267745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).