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

C27H36F3N9O — CID 171552257

About 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-[2-(3-methylbutoxy)ethyl]piperidin-4-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)-3-fluoro-1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171552257) has the molecular formula C27H36F3N9O and a molecular weight of 559.64 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-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]pyrrolo[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-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171552257
• Molecular Formula: C27H36F3N9O
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.30
• IUPAC Name: 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: Cc1nc2ccc(-c3ccn4nc(N[C@H]5CCN(CCOCCC(C)C)C[C@H]5F)nc(N)c34)nc2n1CC(F)F
• InChI: InChI=1S/C27H36F3N9O/c1-16(2)8-12-40-13-11-37-9-7-21(19(28)14-37)34-27-35-25(31)24-18(6-10-39(24)36-27)20-4-5-22-26(33-20)38(15-23(29)30)17(3)32-22/h4-6,10,16,19,21,23H,7-9,11-15H2,1-3H3,(H3,31,34,35,36)/t19-,21+/m1/s1
• InChIKey: UFNFSROWAHDRNX-CTNGQTDRSA-N
• XLogP: 4.18
• TPSA: 111.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-[2-(3-methylbutoxy)ethyl]piperidin-4-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)-3-fluoro-1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171552257) is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-[2-(3-methylbutoxy)ethyl]piperidin-4-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)-3-fluoro-1-[2-(3-methylbutoxy)ethyl]piperidin-4-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)-3-fluoro-1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is Cc1nc2ccc(-c3ccn4nc(N[C@H]5CCN(CCOCCC(C)C)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)-3-fluoro-1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is UFNFSROWAHDRNX-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H36F3N9O/c1-16(2)8-12-40-13-11-37-9-7-21(19(28)14-37)34-27-35-25(31)24-18(6-10-39(24)36-27)20-4-5-22-26(33-20)38(15-23(29)30)17(3)32-22/h4-6,10,16,19,21,23H,7-9,11-15H2,1-3H3,(H3,31,34,35,36)/t19-,21+/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-[2-(3-methylbutoxy)ethyl]piperidin-4-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)-3-fluoro-1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 559.64 g/mol, XLogP of 4.18, 11 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)-3-fluoro-1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171552257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).