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

C21H23F5N10 — CID 178000685

IUPAC2-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
SMILESCNc1nc(N[C@@H]2CCN(C)CC2(F)F)nn2cc(F)c(-c3ccc4nnn(CCC(F)F)c4n3)c12
InChIInChI=1S/C21H23F5N10/c1-27-18-17-16(12-3-4-13-19(28-12)35(33-31-13)8-6-15(23)24)11(22)9-36(17)32-20(30-18)29-14-5-7-34(2)10-21(14,25)26/h3-4,9,14-15H,5-8,10H2,1-2H3,(H2,27,29,30,32)/t14-/m1/s1
InChIKeyDCGCMKUPYVGLRJ-CQSZACIVSA-N
MW510.48 g/mol
LogP3.12
Rot. Bonds7

About 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

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 (PubChem CID 178000685) has the molecular formula C21H23F5N10 and a molecular weight of 510.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID178000685
Molecular FormulaC21H23F5N10
Molecular Weight510.48 g/mol
Exact Mass510.20
IUPAC Name2-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
SMILESCNc1nc(N[C@@H]2CCN(C)CC2(F)F)nn2cc(F)c(-c3ccc4nnn(CCC(F)F)c4n3)c12
InChIInChI=1S/C21H23F5N10/c1-27-18-17-16(12-3-4-13-19(28-12)35(33-31-13)8-6-15(23)24)11(22)9-36(17)32-20(30-18)29-14-5-7-34(2)10-21(14,25)26/h3-4,9,14-15H,5-8,10H2,1-2H3,(H2,27,29,30,32)/t14-/m1/s1
InChIKeyDCGCMKUPYVGLRJ-CQSZACIVSA-N
XLogP3.12
TPSA101.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-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
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
2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-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 178000737
1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone
CID 178001082
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
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
1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001088
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803855
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
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol
CID 171550855
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nc(N[C@@H]2CCN(C)CC2(F)F)nn2cc(F)c(-c3ccc4nnn(CCC(F)F)c4n3)c12.
What is the InChIKey of 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?
The InChIKey is DCGCMKUPYVGLRJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23F5N10/c1-27-18-17-16(12-3-4-13-19(28-12)35(33-31-13)8-6-15(23)24)11(22)9-36(17)32-20(30-18)29-14-5-7-34(2)10-21(14,25)26/h3-4,9,14-15H,5-8,10H2,1-2H3,(H2,27,29,30,32)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 510.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178000685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).