5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C22H24F3N9O — CID 171551948

IUPAC5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCc1nc2ccc(-c3ccn4nc(N[C@@H]5CN(C6COC6)C[C@@H]5F)nc(N)c34)nc2n1CC(F)F
InChIInChI=1S/C22H24F3N9O/c1-11-27-16-3-2-15(28-21(16)33(11)8-18(24)25)13-4-5-34-19(13)20(26)30-22(31-34)29-17-7-32(6-14(17)23)12-9-35-10-12/h2-5,12,14,17-18H,6-10H2,1H3,(H3,26,29,30,31)/t14-,17+/m0/s1
InChIKeyPGKMLUCMSHVORV-WMLDXEAASA-N
MW487.49 g/mol
LogP2.13
Rot. Bonds6

About 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551948) has the molecular formula C22H24F3N9O and a molecular weight of 487.49 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171551948
Molecular FormulaC22H24F3N9O
Molecular Weight487.49 g/mol
Exact Mass487.21
IUPAC Name5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCc1nc2ccc(-c3ccn4nc(N[C@@H]5CN(C6COC6)C[C@@H]5F)nc(N)c34)nc2n1CC(F)F
InChIInChI=1S/C22H24F3N9O/c1-11-27-16-3-2-15(28-21(16)33(11)8-18(24)25)13-4-5-34-19(13)20(26)30-22(31-34)29-17-7-32(6-14(17)23)12-9-35-10-12/h2-5,12,14,17-18H,6-10H2,1H3,(H3,26,29,30,31)/t14-,17+/m0/s1
InChIKeyPGKMLUCMSHVORV-WMLDXEAASA-N
XLogP2.13
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551948) is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is Cc1nc2ccc(-c3ccn4nc(N[C@@H]5CN(C6COC6)C[C@@H]5F)nc(N)c34)nc2n1CC(F)F.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is PGKMLUCMSHVORV-WMLDXEAASA-N. The full InChI is InChI=1S/C22H24F3N9O/c1-11-27-16-3-2-15(28-21(16)33(11)8-18(24)25)13-4-5-34-19(13)20(26)30-22(31-34)29-17-7-32(6-14(17)23)12-9-35-10-12/h2-5,12,14,17-18H,6-10H2,1H3,(H3,26,29,30,31)/t14-,17+/m0/s1.
What are the key properties of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 487.49 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).