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

C24H29F3N10O — CID 171551694

About 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551694) has the molecular formula C24H29F3N10O and a molecular weight of 530.56 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171551694
• Molecular Formula: C24H29F3N10O
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.25
• IUPAC Name: 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: CC(C)C1(N2CC[C@H](Nc3nc(N)c4c(-c5ccc6nnn(CC(F)F)c6n5)ccn4n3)[C@H](F)C2)COC1
• InChI: InChI=1S/C24H29F3N10O/c1-13(2)24(11-38-12-24)35-7-6-17(15(25)9-35)30-23-31-21(28)20-14(5-8-36(20)33-23)16-3-4-18-22(29-16)37(34-32-18)10-19(26)27/h3-5,8,13,15,17,19H,6-7,9-12H2,1-2H3,(H3,28,30,31,33)/t15-,17+/m1/s1
• InChIKey: FBGMEIKQERWAQZ-WBVHZDCISA-N
• XLogP: 2.63
• TPSA: 124.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551694) is 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)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)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CC(C)C1(N2CC[C@H](Nc3nc(N)c4c(-c5ccc6nnn(CC(F)F)c6n5)ccn4n3)[C@H](F)C2)COC1.

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

The InChIKey is FBGMEIKQERWAQZ-WBVHZDCISA-N. The full InChI is InChI=1S/C24H29F3N10O/c1-13(2)24(11-38-12-24)35-7-6-17(15(25)9-35)30-23-31-21(28)20-14(5-8-36(20)33-23)16-3-4-18-22(29-16)37(34-32-18)10-19(26)27/h3-5,8,13,15,17,19H,6-7,9-12H2,1-2H3,(H3,28,30,31,33)/t15-,17+/m1/s1.

What are the key properties of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 530.56 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).