4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide

C52H42F5N15O3 — CID 137387341

About 4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide

4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide (PubChem CID 137387341) has the molecular formula C52H42F5N15O3 and a molecular weight of 1020.00 g/mol. Its IUPAC name is 4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide
• PubChem CID: 137387341
• Molecular Formula: C52H42F5N15O3
• Molecular Weight: 1020.00 g/mol
• Exact Mass: 1019.35
• IUPAC Name: 4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide
• SMILES: CC(NC(=O)c1cc2c(COCn3c(C(=O)N4CC(F)(F)C4)cc4ccc(-c5ncnc(Nc6ccc(-c7cn[nH]c7)cc6)n5)cc43)cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2n1C)C(F)(F)F
• InChI: InChI=1S/C52H42F5N15O3/c1-29(52(55,56)57)65-48(73)43-19-40-35(15-34(18-42(40)70(43)2)47-58-14-13-45(68-47)66-38-9-5-30(6-10-38)36-20-61-62-21-36)24-75-28-72-41-17-33(4-3-32(41)16-44(72)49(74)71-25-51(53,54)26-71)46-59-27-60-50(69-46)67-39-11-7-31(8-12-39)37-22-63-64-23-37/h3-23,27,29H,24-26,28H2,1-2H3,(H,61,62)(H,63,64)(H,65,73)(H,58,66,68)(H,59,60,67,69)
• InChIKey: JLBZPPHYLDIIGW-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 214.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.00
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide?

The IUPAC name of 4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide (CID 137387341) is 4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide.

What is the SMILES notation for 4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide?

The canonical SMILES for 4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide is CC(NC(=O)c1cc2c(COCn3c(C(=O)N4CC(F)(F)C4)cc4ccc(-c5ncnc(Nc6ccc(-c7cn[nH]c7)cc6)n5)cc43)cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2n1C)C(F)(F)F.

What is the InChIKey of 4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide?

The InChIKey is JLBZPPHYLDIIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42F5N15O3/c1-29(52(55,56)57)65-48(73)43-19-40-35(15-34(18-42(40)70(43)2)47-58-14-13-45(68-47)66-38-9-5-30(6-10-38)36-20-61-62-21-36)24-75-28-72-41-17-33(4-3-32(41)16-44(72)49(74)71-25-51(53,54)26-71)46-59-27-60-50(69-46)67-39-11-7-31(8-12-39)37-22-63-64-23-37/h3-23,27,29H,24-26,28H2,1-2H3,(H,61,62)(H,63,64)(H,65,73)(H,58,66,68)(H,59,60,67,69).

What are the key properties of 4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide?

4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide has a molecular weight of 1020.00 g/mol, XLogP of 9.66, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3,3-difluoroazetidine-1-carbonyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]-1,3,5-triazin-2-yl]indol-1-yl]methoxymethyl]-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)indole-2-carboxamide is sourced from PubChem (CID 137387341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).