5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C24H31FN10O — CID 178000687

IUPAC5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCNc1nc(N[C@H]2CCN(C3COC3)C[C@H]2C)nn2ccc(-c3ccc4nnn(CCCF)c4n3)c12
InChIInChI=1S/C24H31FN10O/c1-15-12-33(16-13-36-14-16)10-7-18(15)28-24-29-22(26-2)21-17(6-11-34(21)31-24)19-4-5-20-23(27-19)35(32-30-20)9-3-8-25/h4-6,11,15-16,18H,3,7-10,12-14H2,1-2H3,(H2,26,28,29,31)/t15-,18+/m1/s1
InChIKeyNABSFEUAAORQOG-QAPCUYQASA-N
MW494.58 g/mol
LogP2.46
Rot. Bonds8

About 5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 178000687) has the molecular formula C24H31FN10O and a molecular weight of 494.58 g/mol. Its IUPAC name is 5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID178000687
Molecular FormulaC24H31FN10O
Molecular Weight494.58 g/mol
Exact Mass494.27
IUPAC Name5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCNc1nc(N[C@H]2CCN(C3COC3)C[C@H]2C)nn2ccc(-c3ccc4nnn(CCCF)c4n3)c12
InChIInChI=1S/C24H31FN10O/c1-15-12-33(16-13-36-14-16)10-7-18(15)28-24-29-22(26-2)21-17(6-11-34(21)31-24)19-4-5-20-23(27-19)35(32-30-20)9-3-8-25/h4-6,11,15-16,18H,3,7-10,12-14H2,1-2H3,(H2,26,28,29,31)/t15-,18+/m1/s1
InChIKeyNABSFEUAAORQOG-QAPCUYQASA-N
XLogP2.46
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Related Compounds

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
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-(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-(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
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]-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
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
5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001134
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
N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 178001350

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 178000687) is 5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CNc1nc(N[C@H]2CCN(C3COC3)C[C@H]2C)nn2ccc(-c3ccc4nnn(CCCF)c4n3)c12.
What is the InChIKey of 5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is NABSFEUAAORQOG-QAPCUYQASA-N. The full InChI is InChI=1S/C24H31FN10O/c1-15-12-33(16-13-36-14-16)10-7-18(15)28-24-29-22(26-2)21-17(6-11-34(21)31-24)19-4-5-20-23(27-19)35(32-30-20)9-3-8-25/h4-6,11,15-16,18H,3,7-10,12-14H2,1-2H3,(H2,26,28,29,31)/t15-,18+/m1/s1.
What are the key properties of 5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 494.58 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 178000687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).