5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide

C41H32F3N9O3S2 — CID 123773367

IUPAC5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ncc(Cc3ccc(C(F)(F)F)cc3)s2)nn1Cc1ccc(Cc2ccc(Cc3cnc(NC(=O)c4ccn(-c5ccccc5)n4)s3)o2)cn1
InChIInChI=1S/C41H32F3N9O3S2/c1-25-17-36(38(55)49-40-46-22-33(57-40)19-26-7-10-28(11-8-26)41(42,43)44)51-53(25)24-29-12-9-27(21-45-29)18-31-13-14-32(56-31)20-34-23-47-39(58-34)48-37(54)35-15-16-52(50-35)30-5-3-2-4-6-30/h2-17,21-23H,18-20,24H2,1H3,(H,46,49,55)(H,47,48,54)
InChIKeyZPBDLULJFXAZIT-UHFFFAOYSA-N
MW819.89 g/mol
LogP8.62
Rot. Bonds13

About 5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide

5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (PubChem CID 123773367) has the molecular formula C41H32F3N9O3S2 and a molecular weight of 819.89 g/mol. Its IUPAC name is 5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
PubChem CID123773367
Molecular FormulaC41H32F3N9O3S2
Molecular Weight819.89 g/mol
Exact Mass819.20
IUPAC Name5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ncc(Cc3ccc(C(F)(F)F)cc3)s2)nn1Cc1ccc(Cc2ccc(Cc3cnc(NC(=O)c4ccn(-c5ccccc5)n4)s3)o2)cn1
InChIInChI=1S/C41H32F3N9O3S2/c1-25-17-36(38(55)49-40-46-22-33(57-40)19-26-7-10-28(11-8-26)41(42,43)44)51-53(25)24-29-12-9-27(21-45-29)18-31-13-14-32(56-31)20-34-23-47-39(58-34)48-37(54)35-15-16-52(50-35)30-5-3-2-4-6-30/h2-17,21-23H,18-20,24H2,1H3,(H,46,49,55)(H,47,48,54)
InChIKeyZPBDLULJFXAZIT-UHFFFAOYSA-N
XLogP8.62
TPSA145.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.89
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (CID 123773367) is 5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ncc(Cc3ccc(C(F)(F)F)cc3)s2)nn1Cc1ccc(Cc2ccc(Cc3cnc(NC(=O)c4ccn(-c5ccccc5)n4)s3)o2)cn1.
What is the InChIKey of 5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The InChIKey is ZPBDLULJFXAZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F3N9O3S2/c1-25-17-36(38(55)49-40-46-22-33(57-40)19-26-7-10-28(11-8-26)41(42,43)44)51-53(25)24-29-12-9-27(21-45-29)18-31-13-14-32(56-31)20-34-23-47-39(58-34)48-37(54)35-15-16-52(50-35)30-5-3-2-4-6-30/h2-17,21-23H,18-20,24H2,1H3,(H,46,49,55)(H,47,48,54).
What are the key properties of 5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide has a molecular weight of 819.89 g/mol, XLogP of 8.62, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[5-[[5-[[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-5-yl]methyl]furan-2-yl]methyl]-2-pyridinyl]methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 123773367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).