5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide

C41H40F4N8O5 — CID 177311589

IUPAC5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide
SMILESCC(C)n1nc(C(=O)Nc2cc(NC(=O)Cc3ccc(OC(F)(F)F)cc3)cnc2F)c(C(N)=O)c1NCCCCNC(=O)CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H40F4N8O5/c1-23(2)53-39(48-18-8-7-17-47-33(54)21-31-29-11-5-3-9-27(29)28-10-4-6-12-30(28)31)35(38(46)56)36(52-53)40(57)51-32-20-25(22-49-37(32)42)50-34(55)19-24-13-15-26(16-14-24)58-41(43,44)45/h3-6,9-16,20,22-23,31,48H,7-8,17-19,21H2,1-2H3,(H2,46,56)(H,47,54)(H,50,55)(H,51,57)
InChIKeyQUGVUCNWPJUTLA-UHFFFAOYSA-N
MW800.81 g/mol
LogP6.94
Rot. Bonds16

About 5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide

5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide (PubChem CID 177311589) has the molecular formula C41H40F4N8O5 and a molecular weight of 800.81 g/mol. Its IUPAC name is 5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide.

Molecular Properties

Compound Name5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide
PubChem CID177311589
Molecular FormulaC41H40F4N8O5
Molecular Weight800.81 g/mol
Exact Mass800.31
IUPAC Name5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide
SMILESCC(C)n1nc(C(=O)Nc2cc(NC(=O)Cc3ccc(OC(F)(F)F)cc3)cnc2F)c(C(N)=O)c1NCCCCNC(=O)CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H40F4N8O5/c1-23(2)53-39(48-18-8-7-17-47-33(54)21-31-29-11-5-3-9-27(29)28-10-4-6-12-30(28)31)35(38(46)56)36(52-53)40(57)51-32-20-25(22-49-37(32)42)50-34(55)19-24-13-15-26(16-14-24)58-41(43,44)45/h3-6,9-16,20,22-23,31,48H,7-8,17-19,21H2,1-2H3,(H2,46,56)(H,47,54)(H,50,55)(H,51,57)
InChIKeyQUGVUCNWPJUTLA-UHFFFAOYSA-N
XLogP6.94
TPSA182.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.81
LogP ≤ 56.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide with MolForge

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Related Compounds

5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide
CID 172553033
5-[3-[[4-[2-[2-[2-[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoethenyl]amino]ethoxy]ethoxy]ethoxy]-1-oxobut-1-en-2-yl]amino]propylamino]-1-cyclopropyl-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]pyrazole-3,4-dicarboxamide
CID 177311587
N-(5-amino-6-fluoro-3-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 177311596
N-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 60506630
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CID 47040841
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833
2-naphthalen-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 18277342
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
N-[3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]benzamide
CID 55797164
2-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2678277
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55746212
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CID 55755660

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide?
The IUPAC name of 5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide (CID 177311589) is 5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide.
What is the SMILES notation for 5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide?
The canonical SMILES for 5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide is CC(C)n1nc(C(=O)Nc2cc(NC(=O)Cc3ccc(OC(F)(F)F)cc3)cnc2F)c(C(N)=O)c1NCCCCNC(=O)CC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide?
The InChIKey is QUGVUCNWPJUTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F4N8O5/c1-23(2)53-39(48-18-8-7-17-47-33(54)21-31-29-11-5-3-9-27(29)28-10-4-6-12-30(28)31)35(38(46)56)36(52-53)40(57)51-32-20-25(22-49-37(32)42)50-34(55)19-24-13-15-26(16-14-24)58-41(43,44)45/h3-6,9-16,20,22-23,31,48H,7-8,17-19,21H2,1-2H3,(H2,46,56)(H,47,54)(H,50,55)(H,51,57).
What are the key properties of 5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide?
5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide has a molecular weight of 800.81 g/mol, XLogP of 6.94, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-(9H-fluoren-9-yl)acetyl]amino]butylamino]-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-propan-2-ylpyrazole-3,4-dicarboxamide is sourced from PubChem (CID 177311589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).