7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile

C24H22FN9O2 — CID 170760360

IUPAC7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile
SMILES[2H]C([2H])([2H])Nc1nc(-c2cnn(C)c2-c2c(F)cc3c(c2C#N)OC2(CC2)CN3)cc2c(CN)n[nH]c(=O)c12
InChIInChI=1S/C24H22FN9O2/c1-28-22-19-11(17(8-27)32-33-23(19)35)5-15(31-22)13-9-30-34(2)20(13)18-12(7-26)21-16(6-14(18)25)29-10-24(36-21)3-4-24/h5-6,9,29H,3-4,8,10,27H2,1-2H3,(H,28,31)(H,33,35)/i1D3
InChIKeyWIUAIBNATSCXDN-FIBGUPNXSA-N
MW490.52 g/mol
LogP2.23
Rot. Bonds5

About 7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile

7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile (PubChem CID 170760360) has the molecular formula C24H22FN9O2 and a molecular weight of 490.52 g/mol. Its IUPAC name is 7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile.

Molecular Properties

Compound Name7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile
PubChem CID170760360
Molecular FormulaC24H22FN9O2
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Name7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile
SMILES[2H]C([2H])([2H])Nc1nc(-c2cnn(C)c2-c2c(F)cc3c(c2C#N)OC2(CC2)CN3)cc2c(CN)n[nH]c(=O)c12
InChIInChI=1S/C24H22FN9O2/c1-28-22-19-11(17(8-27)32-33-23(19)35)5-15(31-22)13-9-30-34(2)20(13)18-12(7-26)21-16(6-14(18)25)29-10-24(36-21)3-4-24/h5-6,9,29H,3-4,8,10,27H2,1-2H3,(H,28,31)(H,33,35)/i1D3
InChIKeyWIUAIBNATSCXDN-FIBGUPNXSA-N
XLogP2.23
TPSA159.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile?
The IUPAC name of 7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile (CID 170760360) is 7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile.
What is the SMILES notation for 7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile?
The canonical SMILES for 7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile is [2H]C([2H])([2H])Nc1nc(-c2cnn(C)c2-c2c(F)cc3c(c2C#N)OC2(CC2)CN3)cc2c(CN)n[nH]c(=O)c12.
What is the InChIKey of 7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile?
The InChIKey is WIUAIBNATSCXDN-FIBGUPNXSA-N. The full InChI is InChI=1S/C24H22FN9O2/c1-28-22-19-11(17(8-27)32-33-23(19)35)5-15(31-22)13-9-30-34(2)20(13)18-12(7-26)21-16(6-14(18)25)29-10-24(36-21)3-4-24/h5-6,9,29H,3-4,8,10,27H2,1-2H3,(H,28,31)(H,33,35)/i1D3.
What are the key properties of 7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile?
7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile has a molecular weight of 490.52 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile is sourced from PubChem (CID 170760360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).