1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid

C42H58N12O4 — CID 86345575

IUPAC1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid
SMILESC[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCCN5CCN(C)CC5)c4)c4ccccc43)cn12.O=CO
InChIInChI=1S/C41H56N12O2.CH2O2/c1-29-11-8-9-20-51(29)40-46-45-37-17-14-31(28-52(37)40)55-35-16-15-34(32-12-6-7-13-33(32)35)43-39(54)44-38-25-36(41(2,3)4)47-53(38)30-26-42-50(27-30)19-10-18-49-23-21-48(5)22-24-49;2-1-3/h6-7,12-14,17,25-29,34-35H,8-11,15-16,18-24H2,1-5H3,(H2,43,44,54);1H,(H,2,3)/t29-,34-,35+;/m0./s1
InChIKeyOPYLWGZKORSSEL-WWHACUGISA-N
MW795.01 g/mol
LogP5.90
Rot. Bonds10

About 1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid

1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid (PubChem CID 86345575) has the molecular formula C42H58N12O4 and a molecular weight of 795.01 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid
PubChem CID86345575
Molecular FormulaC42H58N12O4
Molecular Weight795.01 g/mol
Exact Mass794.47
IUPAC Name1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid
SMILESC[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCCN5CCN(C)CC5)c4)c4ccccc43)cn12.O=CO
InChIInChI=1S/C41H56N12O2.CH2O2/c1-29-11-8-9-20-51(29)40-46-45-37-17-14-31(28-52(37)40)55-35-16-15-34(32-12-6-7-13-33(32)35)43-39(54)44-38-25-36(41(2,3)4)47-53(38)30-26-42-50(27-30)19-10-18-49-23-21-48(5)22-24-49;2-1-3/h6-7,12-14,17,25-29,34-35H,8-11,15-16,18-24H2,1-5H3,(H2,43,44,54);1H,(H,2,3)/t29-,34-,35+;/m0./s1
InChIKeyOPYLWGZKORSSEL-WWHACUGISA-N
XLogP5.90
TPSA163.21 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.01
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid?
The IUPAC name of 1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid (CID 86345575) is 1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid.
What is the SMILES notation for 1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid?
The canonical SMILES for 1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid is C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCCN5CCN(C)CC5)c4)c4ccccc43)cn12.O=CO.
What is the InChIKey of 1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid?
The InChIKey is OPYLWGZKORSSEL-WWHACUGISA-N. The full InChI is InChI=1S/C41H56N12O2.CH2O2/c1-29-11-8-9-20-51(29)40-46-45-37-17-14-31(28-52(37)40)55-35-16-15-34(32-12-6-7-13-33(32)35)43-39(54)44-38-25-36(41(2,3)4)47-53(38)30-26-42-50(27-30)19-10-18-49-23-21-48(5)22-24-49;2-1-3/h6-7,12-14,17,25-29,34-35H,8-11,15-16,18-24H2,1-5H3,(H2,43,44,54);1H,(H,2,3)/t29-,34-,35+;/m0./s1.
What are the key properties of 1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid?
1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid has a molecular weight of 795.01 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]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;formic acid is sourced from PubChem (CID 86345575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).