1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol

C25H34F3N9O4 — CID 178000931

IUPAC1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol
SMILESC/N=N/c1ccc(-c2ccn3nc(NC4CCN(C5COC5)CC4F)nc(NC(O)(O)O)c23)nc1C.CCC(F)F
InChIInChI=1S/C22H28FN9O4.C3H6F2/c1-12-16(29-24-2)3-4-17(25-12)14-5-8-32-19(14)20(28-22(33,34)35)27-21(30-32)26-18-6-7-31(9-15(18)23)13-10-36-11-13;1-2-3(4)5/h3-5,8,13,15,18,33-35H,6-7,9-11H2,1-2H3,(H2,26,27,28,30);3H,2H2,1H3/b29-24+;
InChIKeyKOUQSKUKKHWKOE-DHRMVMEWSA-N
MW581.60 g/mol
LogP2.70
Rot. Bonds8

About 1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol

1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol (PubChem CID 178000931) has the molecular formula C25H34F3N9O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is 1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol.

Molecular Properties

Compound Name1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol
PubChem CID178000931
Molecular FormulaC25H34F3N9O4
Molecular Weight581.60 g/mol
Exact Mass581.27
IUPAC Name1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol
SMILESC/N=N/c1ccc(-c2ccn3nc(NC4CCN(C5COC5)CC4F)nc(NC(O)(O)O)c23)nc1C.CCC(F)F
InChIInChI=1S/C22H28FN9O4.C3H6F2/c1-12-16(29-24-2)3-4-17(25-12)14-5-8-32-19(14)20(28-22(33,34)35)27-21(30-32)26-18-6-7-31(9-15(18)23)13-10-36-11-13;1-2-3(4)5/h3-5,8,13,15,18,33-35H,6-7,9-11H2,1-2H3,(H2,26,27,28,30);3H,2H2,1H3/b29-24+;
InChIKeyKOUQSKUKKHWKOE-DHRMVMEWSA-N
XLogP2.70
TPSA165.02 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane
CID 178001387
4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane
CID 178001196
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551200
1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000739
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551263
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733703
2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733970
2-N-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733966
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551651
2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000689
2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733925
5-[3-(1,3-difluoropropan-2-yl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001351

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol?
The IUPAC name of 1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol (CID 178000931) is 1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol.
What is the SMILES notation for 1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol?
The canonical SMILES for 1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol is C/N=N/c1ccc(-c2ccn3nc(NC4CCN(C5COC5)CC4F)nc(NC(O)(O)O)c23)nc1C.CCC(F)F.
What is the InChIKey of 1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol?
The InChIKey is KOUQSKUKKHWKOE-DHRMVMEWSA-N. The full InChI is InChI=1S/C22H28FN9O4.C3H6F2/c1-12-16(29-24-2)3-4-17(25-12)14-5-8-32-19(14)20(28-22(33,34)35)27-21(30-32)26-18-6-7-31(9-15(18)23)13-10-36-11-13;1-2-3(4)5/h3-5,8,13,15,18,33-35H,6-7,9-11H2,1-2H3,(H2,26,27,28,30);3H,2H2,1H3/b29-24+;.
What are the key properties of 1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol?
1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol has a molecular weight of 581.60 g/mol, XLogP of 2.70, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol is sourced from PubChem (CID 178000931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).