1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

C41H41F2N9O3 — CID 118309264

IUPAC1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5CCC(F)(F)CC5)cn4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C41H41F2N9O3/c1-3-4-7-29-23-38(52(50-29)30-12-10-27(2)11-13-30)49-40(54)47-33-14-15-35(32-9-6-5-8-31(32)33)55-26-28-16-19-44-36(22-28)48-37-25-45-34(24-46-37)39(53)51-20-17-41(42,43)18-21-51/h5-6,8-16,19,22-25H,3-4,7,17-18,20-21,26H2,1-2H3,(H,44,46,48)(H2,47,49,54)
InChIKeyWPMAAMPVTVBCNA-UHFFFAOYSA-N
MW745.84 g/mol
LogP8.70
Rot. Bonds12

About 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118309264) has the molecular formula C41H41F2N9O3 and a molecular weight of 745.84 g/mol. Its IUPAC name is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
PubChem CID118309264
Molecular FormulaC41H41F2N9O3
Molecular Weight745.84 g/mol
Exact Mass745.33
IUPAC Name1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5CCC(F)(F)CC5)cn4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C41H41F2N9O3/c1-3-4-7-29-23-38(52(50-29)30-12-10-27(2)11-13-30)49-40(54)47-33-14-15-35(32-9-6-5-8-31(32)33)55-26-28-16-19-44-36(22-28)48-37-25-45-34(24-46-37)39(53)51-20-17-41(42,43)18-21-51/h5-6,8-16,19,22-25H,3-4,7,17-18,20-21,26H2,1-2H3,(H,44,46,48)(H2,47,49,54)
InChIKeyWPMAAMPVTVBCNA-UHFFFAOYSA-N
XLogP8.70
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.84
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea 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-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118309264) is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5CCC(F)(F)CC5)cn4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
The InChIKey is WPMAAMPVTVBCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F2N9O3/c1-3-4-7-29-23-38(52(50-29)30-12-10-27(2)11-13-30)49-40(54)47-33-14-15-35(32-9-6-5-8-31(32)33)55-26-28-16-19-44-36(22-28)48-37-25-45-34(24-46-37)39(53)51-20-17-41(42,43)18-21-51/h5-6,8-16,19,22-25H,3-4,7,17-18,20-21,26H2,1-2H3,(H,44,46,48)(H2,47,49,54).
What are the key properties of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 745.84 g/mol, XLogP of 8.70, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118309264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).