[1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate

C26H24FN9O6S — CID 175989756

IUPAC[1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])NC(=O)Oc1nc(-c2cnn(C)c2-c2c(F)cc3c(c2C#N)OC2(CC2)CN3S(C)(=O)=O)cc2c(CN)n[nH]c(=O)c12
InChIInChI=1S/C26H24FN9O6S/c1-30-25(38)41-24-20-12(17(9-29)33-34-23(20)37)6-16(32-24)14-10-31-35(2)21(14)19-13(8-28)22-18(7-15(19)27)36(43(3,39)40)11-26(42-22)4-5-26/h6-7,10H,4-5,9,11,29H2,1-3H3,(H,30,38)(H,34,37)/i1D3
InChIKeyWFFRYRNVNCAJBY-FIBGUPNXSA-N
MW612.62 g/mol
LogP1.26
Rot. Bonds6

About [1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate

[1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate (PubChem CID 175989756) has the molecular formula C26H24FN9O6S and a molecular weight of 612.62 g/mol. Its IUPAC name is [1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate.

Molecular Properties

Compound Name[1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate
PubChem CID175989756
Molecular FormulaC26H24FN9O6S
Molecular Weight612.62 g/mol
Exact Mass612.17
IUPAC Name[1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])NC(=O)Oc1nc(-c2cnn(C)c2-c2c(F)cc3c(c2C#N)OC2(CC2)CN3S(C)(=O)=O)cc2c(CN)n[nH]c(=O)c12
InChIInChI=1S/C26H24FN9O6S/c1-30-25(38)41-24-20-12(17(9-29)33-34-23(20)37)6-16(32-24)14-10-31-35(2)21(14)19-13(8-28)22-18(7-15(19)27)36(43(3,39)40)11-26(42-22)4-5-26/h6-7,10H,4-5,9,11,29H2,1-3H3,(H,30,38)(H,34,37)/i1D3
InChIKeyWFFRYRNVNCAJBY-FIBGUPNXSA-N
XLogP1.26
TPSA211.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate?
The IUPAC name of [1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate (CID 175989756) is [1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate.
What is the SMILES notation for [1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate?
The canonical SMILES for [1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate is [2H]C([2H])([2H])NC(=O)Oc1nc(-c2cnn(C)c2-c2c(F)cc3c(c2C#N)OC2(CC2)CN3S(C)(=O)=O)cc2c(CN)n[nH]c(=O)c12.
What is the InChIKey of [1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate?
The InChIKey is WFFRYRNVNCAJBY-FIBGUPNXSA-N. The full InChI is InChI=1S/C26H24FN9O6S/c1-30-25(38)41-24-20-12(17(9-29)33-34-23(20)37)6-16(32-24)14-10-31-35(2)21(14)19-13(8-28)22-18(7-15(19)27)36(43(3,39)40)11-26(42-22)4-5-26/h6-7,10H,4-5,9,11,29H2,1-3H3,(H,30,38)(H,34,37)/i1D3.
What are the key properties of [1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate?
[1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate has a molecular weight of 612.62 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate is sourced from PubChem (CID 175989756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).