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

C20H25F3N10 — CID 178000773

IUPAC3,3-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
SMILESCCn1nnc2ccc(-c3c(F)cn4nc(N)nc(NC)c34)nc21.CN1CCCC(F)(F)C1
InChIInChI=1S/C14H14FN9.C6H11F2N/c1-3-23-13-9(20-22-23)5-4-8(18-13)10-7(15)6-24-11(10)12(17-2)19-14(16)21-24;1-9-4-2-3-6(7,8)5-9/h4-6H,3H2,1-2H3,(H3,16,17,19,21);2-5H2,1H3
InChIKeyQVMPPMSEVJBFQN-UHFFFAOYSA-N
MW462.48 g/mol
LogP2.67
Rot. Bonds3

About 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

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 (PubChem CID 178000773) has the molecular formula C20H25F3N10 and a molecular weight of 462.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID178000773
Molecular FormulaC20H25F3N10
Molecular Weight462.48 g/mol
Exact Mass462.22
IUPAC Name3,3-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
SMILESCCn1nnc2ccc(-c3c(F)cn4nc(N)nc(NC)c34)nc21.CN1CCCC(F)(F)C1
InChIInChI=1S/C14H14FN9.C6H11F2N/c1-3-23-13-9(20-22-23)5-4-8(18-13)10-7(15)6-24-11(10)12(17-2)19-14(16)21-24;1-9-4-2-3-6(7,8)5-9/h4-6H,3H2,1-2H3,(H3,16,17,19,21);2-5H2,1H3
InChIKeyQVMPPMSEVJBFQN-UHFFFAOYSA-N
XLogP2.67
TPSA115.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone
CID 178001084
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone
CID 178001179
2-N-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000685
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone
CID 178000743
5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001168
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol
CID 178000972
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
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
6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001048
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
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001223

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1nnc2ccc(-c3c(F)cn4nc(N)nc(NC)c34)nc21.CN1CCCC(F)(F)C1.
What is the InChIKey of 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?
The InChIKey is QVMPPMSEVJBFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN9.C6H11F2N/c1-3-23-13-9(20-22-23)5-4-8(18-13)10-7(15)6-24-11(10)12(17-2)19-14(16)21-24;1-9-4-2-3-6(7,8)5-9/h4-6H,3H2,1-2H3,(H3,16,17,19,21);2-5H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 462.48 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178000773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).