2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide

C23H28F2N6O3 — CID 163605893

About 2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide

2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide (PubChem CID 163605893) has the molecular formula C23H28F2N6O3 and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide.

Molecular Properties

• Compound Name: 2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide
• PubChem CID: 163605893
• Molecular Formula: C23H28F2N6O3
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.22
• IUPAC Name: 2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide
• SMILES: Cc1cc(NC(=O)C(NC(O)n2nc(-c3ccc(F)c(F)c3)c3c2CCOC3)C(C)(C)C)n[nH]1
• InChI: InChI=1S/C23H28F2N6O3/c1-12-9-18(29-28-12)26-21(32)20(23(2,3)4)27-22(33)31-17-7-8-34-11-14(17)19(30-31)13-5-6-15(24)16(25)10-13/h5-6,9-10,20,22,27,33H,7-8,11H2,1-4H3,(H2,26,28,29,32)
• InChIKey: HBSZTEFCZJYLEC-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 117.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide?

The IUPAC name of 2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide (CID 163605893) is 2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide.

What is the SMILES notation for 2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide?

The canonical SMILES for 2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide is Cc1cc(NC(=O)C(NC(O)n2nc(-c3ccc(F)c(F)c3)c3c2CCOC3)C(C)(C)C)n[nH]1.

What is the InChIKey of 2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide?

The InChIKey is HBSZTEFCZJYLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O3/c1-12-9-18(29-28-12)26-21(32)20(23(2,3)4)27-22(33)31-17-7-8-34-11-14(17)19(30-31)13-5-6-15(24)16(25)10-13/h5-6,9-10,20,22,27,33H,7-8,11H2,1-4H3,(H2,26,28,29,32).

What are the key properties of 2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide?

2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide has a molecular weight of 474.51 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide is sourced from PubChem (CID 163605893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).