[6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

C49H36F4N16O2 — CID 137387443

About [6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

[6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 137387443) has the molecular formula C49H36F4N16O2 and a molecular weight of 956.93 g/mol. Its IUPAC name is [6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
• PubChem CID: 137387443
• Molecular Formula: C49H36F4N16O2
• Molecular Weight: 956.93 g/mol
• Exact Mass: 956.31
• IUPAC Name: [6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
• SMILES: Cn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nncc(Nc4ccc(-c5cnn(-c6cc(-c7cn[nH]c7)ccc6Nc6ccnc(-c7ccn8cc(C(=O)N9CC(F)(F)C9)nc8c7)n6)c5)cc4)n3)cc21
• InChI: InChI=1S/C49H36F4N16O2/c1-65-38-16-31(3-2-30(38)15-40(65)47(71)68-26-49(52,53)27-68)45-63-42(21-57-64-45)59-35-7-4-28(5-8-35)34-20-58-69(22-34)39-14-29(33-18-55-56-19-33)6-9-36(39)60-41-10-12-54-44(62-41)32-11-13-66-23-37(61-43(66)17-32)46(70)67-24-48(50,51)25-67/h2-23H,24-27H2,1H3,(H,55,56)(H,54,60,62)(H,59,63,64)
• InChIKey: FWOZMKXRLBTDGG-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 197.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.93
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?

The IUPAC name of [6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 137387443) is [6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.

What is the SMILES notation for [6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?

The canonical SMILES for [6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone is Cn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nncc(Nc4ccc(-c5cnn(-c6cc(-c7cn[nH]c7)ccc6Nc6ccnc(-c7ccn8cc(C(=O)N9CC(F)(F)C9)nc8c7)n6)c5)cc4)n3)cc21.

What is the InChIKey of [6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?

The InChIKey is FWOZMKXRLBTDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36F4N16O2/c1-65-38-16-31(3-2-30(38)15-40(65)47(71)68-26-49(52,53)27-68)45-63-42(21-57-64-45)59-35-7-4-28(5-8-35)34-20-58-69(22-34)39-14-29(33-18-55-56-19-33)6-9-36(39)60-41-10-12-54-44(62-41)32-11-13-66-23-37(61-43(66)17-32)46(70)67-24-48(50,51)25-67/h2-23H,24-27H2,1H3,(H,55,56)(H,54,60,62)(H,59,63,64).

What are the key properties of [6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?

[6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 956.93 g/mol, XLogP of 8.05, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 137387443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).