4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile

C21H25F3N8O — CID 163257708

IUPAC4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
SMILESC[C@@H](Nc1nn(C)c(=O)c(N)c1C=C(N)N1CCNC(C#N)C1)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H25F3N8O/c1-11(13-4-3-5-14(17(13)22)19(23)24)29-20-15(18(27)21(33)31(2)30-20)8-16(26)32-7-6-28-12(9-25)10-32/h3-5,8,11-12,19,28H,6-7,10,26-27H2,1-2H3,(H,29,30)/t11-,12?/m1/s1
InChIKeyKABPWVNNBBMPGU-JHJMLUEUSA-N
MW462.48 g/mol
LogP1.67
Rot. Bonds6

About 4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile

4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile (PubChem CID 163257708) has the molecular formula C21H25F3N8O and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
PubChem CID163257708
Molecular FormulaC21H25F3N8O
Molecular Weight462.48 g/mol
Exact Mass462.21
IUPAC Name4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
SMILESC[C@@H](Nc1nn(C)c(=O)c(N)c1C=C(N)N1CCNC(C#N)C1)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H25F3N8O/c1-11(13-4-3-5-14(17(13)22)19(23)24)29-20-15(18(27)21(33)31(2)30-20)8-16(26)32-7-6-28-12(9-25)10-32/h3-5,8,11-12,19,28H,6-7,10,26-27H2,1-2H3,(H,29,30)/t11-,12?/m1/s1
InChIKeyKABPWVNNBBMPGU-JHJMLUEUSA-N
XLogP1.67
TPSA138.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile?
The IUPAC name of 4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile (CID 163257708) is 4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile.
What is the SMILES notation for 4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile?
The canonical SMILES for 4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile is C[C@@H](Nc1nn(C)c(=O)c(N)c1C=C(N)N1CCNC(C#N)C1)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile?
The InChIKey is KABPWVNNBBMPGU-JHJMLUEUSA-N. The full InChI is InChI=1S/C21H25F3N8O/c1-11(13-4-3-5-14(17(13)22)19(23)24)29-20-15(18(27)21(33)31(2)30-20)8-16(26)32-7-6-28-12(9-25)10-32/h3-5,8,11-12,19,28H,6-7,10,26-27H2,1-2H3,(H,29,30)/t11-,12?/m1/s1.
What are the key properties of 4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile?
4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile has a molecular weight of 462.48 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile is sourced from PubChem (CID 163257708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).