1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C42H53FN10O2 — CID 86343721

About 1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 86343721) has the molecular formula C42H53FN10O2 and a molecular weight of 748.95 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 86343721
• Molecular Formula: C42H53FN10O2
• Molecular Weight: 748.95 g/mol
• Exact Mass: 748.43
• IUPAC Name: 1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cc(CN5CCN(C)CC5)ccc4F)c4ccccc43)cn12
• InChI: InChI=1S/C42H53FN10O2/c1-28-10-8-9-19-51(28)41-47-46-38-18-14-30(27-52(38)41)55-36-17-16-34(31-11-6-7-12-32(31)36)44-40(54)45-39-25-37(42(2,3)4)48-53(39)35-24-29(13-15-33(35)43)26-50-22-20-49(5)21-23-50/h6-7,11-15,18,24-25,27-28,34,36H,8-10,16-17,19-23,26H2,1-5H3,(H2,44,45,54)/t28-,34-,36+/m0/s1
• InChIKey: HONQSROQSPHQRH-HZEQOGGFSA-N
• XLogP: 7.25
• TPSA: 108.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.95
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 86343721) is 1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cc(CN5CCN(C)CC5)ccc4F)c4ccccc43)cn12.

What is the InChIKey of 1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is HONQSROQSPHQRH-HZEQOGGFSA-N. The full InChI is InChI=1S/C42H53FN10O2/c1-28-10-8-9-19-51(28)41-47-46-38-18-14-30(27-52(38)41)55-36-17-16-34(31-11-6-7-12-32(31)36)44-40(54)45-39-25-37(42(2,3)4)48-53(39)35-24-29(13-15-33(35)43)26-50-22-20-49(5)21-23-50/h6-7,11-15,18,24-25,27-28,34,36H,8-10,16-17,19-23,26H2,1-5H3,(H2,44,45,54)/t28-,34-,36+/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 748.95 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 86343721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).