1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid

C42H54ClN9O4 — CID 86342574

About 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid

1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid (PubChem CID 86342574) has the molecular formula C42H54ClN9O4 and a molecular weight of 784.41 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
• PubChem CID: 86342574
• Molecular Formula: C42H54ClN9O4
• Molecular Weight: 784.41 g/mol
• Exact Mass: 783.40
• IUPAC Name: 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
• SMILES: C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(Cl)c(CCN(C)C)c4)c4ccccc43)cn12.O=CO
• InChI: InChI=1S/C41H52ClN9O2.CH2O2/c1-26-11-10-12-27(2)50(26)40-46-45-37-20-16-30(25-49(37)40)53-35-19-18-34(31-13-8-9-14-32(31)35)43-39(52)44-38-24-36(41(3,4)5)47-51(38)29-15-17-33(42)28(23-29)21-22-48(6)7;2-1-3/h8-9,13-17,20,23-27,34-35H,10-12,18-19,21-22H2,1-7H3,(H2,43,44,52);1H,(H,2,3)/t26-,27+,34-,35+;/m0./s1
• InChIKey: WMEXLWHUEZDHOH-CJBONLOFSA-N
• XLogP: 8.21
• TPSA: 142.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.41
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?

The IUPAC name of 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid (CID 86342574) is 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?

The canonical SMILES for 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid is C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(Cl)c(CCN(C)C)c4)c4ccccc43)cn12.O=CO.

What is the InChIKey of 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?

The InChIKey is WMEXLWHUEZDHOH-CJBONLOFSA-N. The full InChI is InChI=1S/C41H52ClN9O2.CH2O2/c1-26-11-10-12-27(2)50(26)40-46-45-37-20-16-30(25-49(37)40)53-35-19-18-34(31-13-8-9-14-32(31)35)43-39(52)44-38-24-36(41(3,4)5)47-51(38)29-15-17-33(42)28(23-29)21-22-48(6)7;2-1-3/h8-9,13-17,20,23-27,34-35H,10-12,18-19,21-22H2,1-7H3,(H2,43,44,52);1H,(H,2,3)/t26-,27+,34-,35+;/m0./s1.

What are the key properties of 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?

1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid has a molecular weight of 784.41 g/mol, XLogP of 8.21, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid is sourced from PubChem (CID 86342574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).