5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C24H30F3N9 — CID 171551483

About 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[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)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551483) has the molecular formula C24H30F3N9 and a molecular weight of 501.56 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171551483
• Molecular Formula: C24H30F3N9
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.26
• IUPAC Name: 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: CNc1nc(N[C@H]2CCN(C(C)C)C[C@H]2F)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12
• InChI: InChI=1S/C24H30F3N9/c1-13(2)34-9-8-18(16(25)11-34)31-24-32-22(28-4)21-15(7-10-36(21)33-24)17-5-6-19-23(30-17)35(12-20(26)27)14(3)29-19/h5-7,10,13,16,18,20H,8-9,11-12H2,1-4H3,(H2,28,31,32,33)/t16-,18+/m1/s1
• InChIKey: CLNBYWKEMMAXAL-AEFFLSMTSA-N
• XLogP: 3.99
• TPSA: 88.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[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)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551483) is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[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)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[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)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CNc1nc(N[C@H]2CCN(C(C)C)C[C@H]2F)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12.

What is the InChIKey of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is CLNBYWKEMMAXAL-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H30F3N9/c1-13(2)34-9-8-18(16(25)11-34)31-24-32-22(28-4)21-15(7-10-36(21)33-24)17-5-6-19-23(30-17)35(12-20(26)27)14(3)29-19/h5-7,10,13,16,18,20H,8-9,11-12H2,1-4H3,(H2,28,31,32,33)/t16-,18+/m1/s1.

What are the key properties of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[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)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 501.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).