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

C24H26F5N9 — CID 171551081

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

2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551081) has the molecular formula C24H26F5N9 and a molecular weight of 535.53 g/mol. Its IUPAC name is 2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171551081
• Molecular Formula: C24H26F5N9
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.22
• IUPAC Name: 2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: Cc1nc2ccc(-c3ccn4nc(N[C@H]5CCN(C6CC(F)(F)C6)C[C@H]5F)nc(N)c34)nc2n1CC(F)F
• InChI: InChI=1S/C24H26F5N9/c1-12-31-18-3-2-16(32-22(18)37(12)11-19(26)27)14-4-7-38-20(14)21(30)34-23(35-38)33-17-5-6-36(10-15(17)25)13-8-24(28,29)9-13/h2-4,7,13,15,17,19H,5-6,8-11H2,1H3,(H3,30,33,34,35)/t15-,17+/m1/s1
• InChIKey: MBHISRBBABZWGV-WBVHZDCISA-N
• XLogP: 3.92
• TPSA: 102.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551081) is 2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is Cc1nc2ccc(-c3ccn4nc(N[C@H]5CCN(C6CC(F)(F)C6)C[C@H]5F)nc(N)c34)nc2n1CC(F)F.

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

The InChIKey is MBHISRBBABZWGV-WBVHZDCISA-N. The full InChI is InChI=1S/C24H26F5N9/c1-12-31-18-3-2-16(32-22(18)37(12)11-19(26)27)14-4-7-38-20(14)21(30)34-23(35-38)33-17-5-6-36(10-15(17)25)13-8-24(28,29)9-13/h2-4,7,13,15,17,19H,5-6,8-11H2,1H3,(H3,30,33,34,35)/t15-,17+/m1/s1.

What are the key properties of 2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 535.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).