OWHPMJGQWCAGNO-UHFFFAOYSA-N

C₂₉H₃₂F₄N₁₂O₃ — CID 155410373

About OWHPMJGQWCAGNO-UHFFFAOYSA-N

OWHPMJGQWCAGNO-UHFFFAOYSA-N (PubChem CID 155410373) has the molecular formula C₂₉H₃₂F₄N₁₂O₃ and a molecular weight of 672.65 g/mol. Its IUPAC name is N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: OWHPMJGQWCAGNO-UHFFFAOYSA-N
• PubChem CID: 155410373
• Molecular Formula: C₂₉H₃₂F₄N₁₂O₃
• Molecular Weight: 672.65 g/mol
• Exact Mass: 672.27
• IUPAC Name: N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C)CCN1CCC(n2nnc(Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(OC(F)F)ccc4OC(F)F)n3)n2)CC1
• InChI: InChI=1S/C29H32F4N12O3/c1-41(2)12-13-42-10-6-18(7-11-42)45-38-24(37-40-45)17-43-16-22(36-27(46)21-15-35-44-9-3-8-34-26(21)44)25(39-43)20-14-19(47-28(30)31)4-5-23(20)48-29(32)33/h3-5,8-9,14-16,18,28-29H,6-7,10-13,17H2,1-2H3,(H,36,46)
• InChIKey: OWHPMJGQWCAGNO-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 145.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.65
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of OWHPMJGQWCAGNO-UHFFFAOYSA-N?

The IUPAC name of OWHPMJGQWCAGNO-UHFFFAOYSA-N (CID 155410373) is N-[3-[2,5-bis(difluoromethoxy)phenyl]-1-[[2-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for OWHPMJGQWCAGNO-UHFFFAOYSA-N?

The canonical SMILES for OWHPMJGQWCAGNO-UHFFFAOYSA-N is CN(C)CCN1CCC(n2nnc(Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(OC(F)F)ccc4OC(F)F)n3)n2)CC1.

What is the InChIKey of OWHPMJGQWCAGNO-UHFFFAOYSA-N?

The InChIKey is OWHPMJGQWCAGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N12O3/c1-41(2)12-13-42-10-6-18(7-11-42)45-38-24(37-40-45)17-43-16-22(36-27(46)21-15-35-44-9-3-8-34-26(21)44)25(39-43)20-14-19(47-28(30)31)4-5-23(20)48-29(32)33/h3-5,8-9,14-16,18,28-29H,6-7,10-13,17H2,1-2H3,(H,36,46).

What are the key properties of OWHPMJGQWCAGNO-UHFFFAOYSA-N?

OWHPMJGQWCAGNO-UHFFFAOYSA-N has a molecular weight of 672.65 g/mol, XLogP of 3.28, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for OWHPMJGQWCAGNO-UHFFFAOYSA-N is sourced from PubChem (CID 155410373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155410373 — identifiers, structure, computed properties (public domain)

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