[4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate

C43H43N12O10P — CID 134544220

About [4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate

[4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 134544220) has the molecular formula C43H43N12O10P and a molecular weight of 918.86 g/mol. Its IUPAC name is [4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
• PubChem CID: 134544220
• Molecular Formula: C43H43N12O10P
• Molecular Weight: 918.86 g/mol
• Exact Mass: 918.30
• IUPAC Name: [4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
• SMILES: CCOC1CC(n2cc(NC(=O)c3ccc(-c4cnn(COP(=O)(O)O)c4)o3)c(-c3ccc(C(C)OCCn4cc(NC(=O)c5ccc(-c6cn[nH]c6)o5)c(-c5ccccn5)n4)cn3)n2)C1
• InChI: InChI=1S/C43H43N12O10P/c1-3-61-31-16-30(17-31)55-24-35(50-43(57)39-12-10-37(65-39)29-21-48-54(22-29)25-63-66(58,59)60)41(52-55)33-8-7-27(18-45-33)26(2)62-15-14-53-23-34(40(51-53)32-6-4-5-13-44-32)49-42(56)38-11-9-36(64-38)28-19-46-47-20-28/h4-13,18-24,26,30-31H,3,14-17,25H2,1-2H3,(H,46,47)(H,49,56)(H,50,57)(H2,58,59,60)
• InChIKey: WFFYYPOUAWFBAU-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 277.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.86
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (CID 134544220) is [4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is CCOC1CC(n2cc(NC(=O)c3ccc(-c4cnn(COP(=O)(O)O)c4)o3)c(-c3ccc(C(C)OCCn4cc(NC(=O)c5ccc(-c6cn[nH]c6)o5)c(-c5ccccn5)n4)cn3)n2)C1.

What is the InChIKey of [4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

The InChIKey is WFFYYPOUAWFBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N12O10P/c1-3-61-31-16-30(17-31)55-24-35(50-43(57)39-12-10-37(65-39)29-21-48-54(22-29)25-63-66(58,59)60)41(52-55)33-8-7-27(18-45-33)26(2)62-15-14-53-23-34(40(51-53)32-6-4-5-13-44-32)49-42(56)38-11-9-36(64-38)28-19-46-47-20-28/h4-13,18-24,26,30-31H,3,14-17,25H2,1-2H3,(H,46,47)(H,49,56)(H,50,57)(H2,58,59,60).

What are the key properties of [4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

[4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 918.86 g/mol, XLogP of 6.73, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 134544220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).