2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane

C29H40F6N8 — CID 171551491

About 2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane

2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane (PubChem CID 171551491) has the molecular formula C29H40F6N8 and a molecular weight of 614.68 g/mol. Its IUPAC name is 2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane.

Molecular Properties

• Compound Name: 2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane
• PubChem CID: 171551491
• Molecular Formula: C29H40F6N8
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.33
• IUPAC Name: 2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane
• SMILES: CC.CC(C)=Nc1ccc(-c2c(F)cn3nc(NC4CCN(C5CC(F)(F)C5)CC4F)nc(N)c23)nc1C.CCC(F)F
• InChI: InChI=1S/C24H28F4N8.C3H6F2.C2H6/c1-12(2)30-17-4-5-19(31-13(17)3)20-16(26)11-36-21(20)22(29)33-23(34-36)32-18-6-7-35(10-15(18)25)14-8-24(27,28)9-14;1-2-3(4)5;1-2/h4-5,11,14-15,18H,6-10H2,1-3H3,(H3,29,32,33,34);3H,2H2,1H3;1-2H3
• InChIKey: BKGOGEGHOSGHIT-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 96.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane?

The IUPAC name of 2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane (CID 171551491) is 2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane.

What is the SMILES notation for 2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane?

The canonical SMILES for 2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane is CC.CC(C)=Nc1ccc(-c2c(F)cn3nc(NC4CCN(C5CC(F)(F)C5)CC4F)nc(N)c23)nc1C.CCC(F)F.

What is the InChIKey of 2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane?

The InChIKey is BKGOGEGHOSGHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N8.C3H6F2.C2H6/c1-12(2)30-17-4-5-19(31-13(17)3)20-16(26)11-36-21(20)22(29)33-23(34-36)32-18-6-7-35(10-15(18)25)14-8-24(27,28)9-14;1-2-3(4)5;1-2/h4-5,11,14-15,18H,6-10H2,1-3H3,(H3,29,32,33,34);3H,2H2,1H3;1-2H3.

What are the key properties of 2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane?

2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane has a molecular weight of 614.68 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane is sourced from PubChem (CID 171551491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).