1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one

C26H33FN10O3 — CID 140623769

About 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one

1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one (PubChem CID 140623769) has the molecular formula C26H33FN10O3 and a molecular weight of 555.63 g/mol. Its IUPAC name is 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one.

Molecular Properties

• Compound Name: 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one
• PubChem CID: 140623769
• Molecular Formula: C26H33FN10O3
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.29
• IUPAC Name: 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one
• SMILES: [2H]C([2H])([2H])n1nnn(-c2cc(Nc3ncc([N+]#[C-])c(N[C@@H]4C[C@@H]5CCCN5C(C)(C)C4)n3)c(F)cc2OC[C@H](C)O)c1=O
• InChI: InChI=1S/C26H33FN10O3/c1-15(38)14-40-22-10-18(27)19(11-21(22)37-25(39)35(5)33-34-37)31-24-29-13-20(28-4)23(32-24)30-16-9-17-7-6-8-36(17)26(2,3)12-16/h10-11,13,15-17,38H,6-9,12,14H2,1-3,5H3,(H2,29,30,31,32)/t15-,16+,17-/m0/s1/i5D3
• InChIKey: HBXUFLDGBCFVSC-JMILHNNTSA-N
• XLogP: 2.77
• TPSA: 139.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one?

The IUPAC name of 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one (CID 140623769) is 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one.

What is the SMILES notation for 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one?

The canonical SMILES for 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one is [2H]C([2H])([2H])n1nnn(-c2cc(Nc3ncc([N+]#[C-])c(N[C@@H]4C[C@@H]5CCCN5C(C)(C)C4)n3)c(F)cc2OC[C@H](C)O)c1=O.

What is the InChIKey of 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one?

The InChIKey is HBXUFLDGBCFVSC-JMILHNNTSA-N. The full InChI is InChI=1S/C26H33FN10O3/c1-15(38)14-40-22-10-18(27)19(11-21(22)37-25(39)35(5)33-34-37)31-24-29-13-20(28-4)23(32-24)30-16-9-17-7-6-8-36(17)26(2,3)12-16/h10-11,13,15-17,38H,6-9,12,14H2,1-3,5H3,(H2,29,30,31,32)/t15-,16+,17-/m0/s1/i5D3.

What are the key properties of 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one?

1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one has a molecular weight of 555.63 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one is sourced from PubChem (CID 140623769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).