1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile

C44H48F4N10O6S — CID 177011448

About 1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile

1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile (PubChem CID 177011448) has the molecular formula C44H48F4N10O6S and a molecular weight of 920.99 g/mol. Its IUPAC name is 1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile
• PubChem CID: 177011448
• Molecular Formula: C44H48F4N10O6S
• Molecular Weight: 920.99 g/mol
• Exact Mass: 920.34
• IUPAC Name: 1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile
• SMILES: CN(CCO)SNc1ccc(F)c(Oc2ccc3ncn(C4COC5(CCCCC5)C4)c(=O)c3c2)c1C#N.Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(C3CCNCC3(F)F)cc21
• InChI: InChI=1S/C27H30FN5O4S.C17H18F3N5O2/c1-32(11-12-34)38-31-24-8-6-22(28)25(21(24)15-29)37-19-5-7-23-20(13-19)26(35)33(17-30-23)18-14-27(36-16-18)9-3-2-4-10-27;1-24-13-7-9(11-2-4-21-8-17(11,19)20)12(18)6-10(13)15(23-24)25-5-3-14(26)22-16(25)27/h5-8,13,17-18,31,34H,2-4,9-12,14,16H2,1H3;6-7,11,21H,2-5,8H2,1H3,(H,22,26,27)
• InChIKey: IMSXFNMBMBMICF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 191.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.99
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile?

The IUPAC name of 1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile (CID 177011448) is 1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile.

What is the SMILES notation for 1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile?

The canonical SMILES for 1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile is CN(CCO)SNc1ccc(F)c(Oc2ccc3ncn(C4COC5(CCCCC5)C4)c(=O)c3c2)c1C#N.Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(C3CCNCC3(F)F)cc21.

What is the InChIKey of 1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile?

The InChIKey is IMSXFNMBMBMICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4S.C17H18F3N5O2/c1-32(11-12-34)38-31-24-8-6-22(28)25(21(24)15-29)37-19-5-7-23-20(13-19)26(35)33(17-30-23)18-14-27(36-16-18)9-3-2-4-10-27;1-24-13-7-9(11-2-4-21-8-17(11,19)20)12(18)6-10(13)15(23-24)25-5-3-14(26)22-16(25)27/h5-8,13,17-18,31,34H,2-4,9-12,14,16H2,1H3;6-7,11,21H,2-5,8H2,1H3,(H,22,26,27).

What are the key properties of 1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile?

1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile has a molecular weight of 920.99 g/mol, XLogP of 6.63, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile is sourced from PubChem (CID 177011448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).