3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane

C22H29F4N9 — CID 178000949

IUPAC3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane
SMILESCC.CN1CCCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccn4ncc(C(F)F)c4n3)c12
InChIInChI=1S/C14H12F2N8.C6H11F2N.C2H6/c1-18-12-10-7(2-4-23(10)22-14(17)21-12)9-3-5-24-13(20-9)8(6-19-24)11(15)16;1-9-4-2-3-6(7,8)5-9;1-2/h2-6,11H,1H3,(H3,17,18,21,22);2-5H2,1H3;1-2H3
InChIKeyRXYSWARJMWTGNG-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.37
Rot. Bonds3

About 3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane

3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane (PubChem CID 178000949) has the molecular formula C22H29F4N9 and a molecular weight of 495.53 g/mol. Its IUPAC name is 3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane.

Molecular Properties

Compound Name3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane
PubChem CID178000949
Molecular FormulaC22H29F4N9
Molecular Weight495.53 g/mol
Exact Mass495.25
IUPAC Name3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane
SMILESCC.CN1CCCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccn4ncc(C(F)F)c4n3)c12
InChIInChI=1S/C14H12F2N8.C6H11F2N.C2H6/c1-18-12-10-7(2-4-23(10)22-14(17)21-12)9-3-5-24-13(20-9)8(6-19-24)11(15)16;1-9-4-2-3-6(7,8)5-9;1-2/h2-6,11H,1H3,(H3,17,18,21,22);2-5H2,1H3;1-2H3
InChIKeyRXYSWARJMWTGNG-UHFFFAOYSA-N
XLogP4.37
TPSA101.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane 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

5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine
CID 178001375
5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine
CID 178000980
5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone
CID 171551584
1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001132
3,3-difluoro-1-(oxetan-3-yl)piperidine;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 171551900
3,3-difluoro-1-methylpiperidine;5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000773
1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171550886
5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001056
(3R)-3-fluoro-1-methylpiperidine;4-N-methyl-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551078
1-ethyl-3,3-difluoropiperidine;5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551738
5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000930
2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733710

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane?
The IUPAC name of 3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane (CID 178000949) is 3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane.
What is the SMILES notation for 3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane?
The canonical SMILES for 3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane is CC.CN1CCCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccn4ncc(C(F)F)c4n3)c12.
What is the InChIKey of 3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane?
The InChIKey is RXYSWARJMWTGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N8.C6H11F2N.C2H6/c1-18-12-10-7(2-4-23(10)22-14(17)21-12)9-3-5-24-13(20-9)8(6-19-24)11(15)16;1-9-4-2-3-6(7,8)5-9;1-2/h2-6,11H,1H3,(H3,17,18,21,22);2-5H2,1H3;1-2H3.
What are the key properties of 3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane?
3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane has a molecular weight of 495.53 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane is sourced from PubChem (CID 178000949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).