4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide

C44H44F2N8O3 — CID 144999097

IUPAC4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide
SMILESCc1cnc(C(=O)NCC2CCO2)cc1Cc1ccc(-n2cc(C3CCC(F)(F)C(NC(=O)c4cc(Cc5ccc(-n6cccn6)cc5)c(C)cn4)C3)cn2)cc1
InChIInChI=1S/C44H44F2N8O3/c1-28-23-47-39(42(55)49-26-38-13-17-57-38)20-33(28)18-31-6-10-37(11-7-31)54-27-35(25-51-54)32-12-14-44(45,46)41(22-32)52-43(56)40-21-34(29(2)24-48-40)19-30-4-8-36(9-5-30)53-16-3-15-50-53/h3-11,15-16,20-21,23-25,27,32,38,41H,12-14,17-19,22,26H2,1-2H3,(H,49,55)(H,52,56)
InChIKeyTYRLRWWSPYWIDW-UHFFFAOYSA-N
MW770.89 g/mol
LogP6.87
Rot. Bonds12

About 4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide

4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide (PubChem CID 144999097) has the molecular formula C44H44F2N8O3 and a molecular weight of 770.89 g/mol. Its IUPAC name is 4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide
PubChem CID144999097
Molecular FormulaC44H44F2N8O3
Molecular Weight770.89 g/mol
Exact Mass770.35
IUPAC Name4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide
SMILESCc1cnc(C(=O)NCC2CCO2)cc1Cc1ccc(-n2cc(C3CCC(F)(F)C(NC(=O)c4cc(Cc5ccc(-n6cccn6)cc5)c(C)cn4)C3)cn2)cc1
InChIInChI=1S/C44H44F2N8O3/c1-28-23-47-39(42(55)49-26-38-13-17-57-38)20-33(28)18-31-6-10-37(11-7-31)54-27-35(25-51-54)32-12-14-44(45,46)41(22-32)52-43(56)40-21-34(29(2)24-48-40)19-30-4-8-36(9-5-30)53-16-3-15-50-53/h3-11,15-16,20-21,23-25,27,32,38,41H,12-14,17-19,22,26H2,1-2H3,(H,49,55)(H,52,56)
InChIKeyTYRLRWWSPYWIDW-UHFFFAOYSA-N
XLogP6.87
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

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US11958831, Example 15
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide (CID 144999097) is 4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide is Cc1cnc(C(=O)NCC2CCO2)cc1Cc1ccc(-n2cc(C3CCC(F)(F)C(NC(=O)c4cc(Cc5ccc(-n6cccn6)cc5)c(C)cn4)C3)cn2)cc1.
What is the InChIKey of 4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide?
The InChIKey is TYRLRWWSPYWIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F2N8O3/c1-28-23-47-39(42(55)49-26-38-13-17-57-38)20-33(28)18-31-6-10-37(11-7-31)54-27-35(25-51-54)32-12-14-44(45,46)41(22-32)52-43(56)40-21-34(29(2)24-48-40)19-30-4-8-36(9-5-30)53-16-3-15-50-53/h3-11,15-16,20-21,23-25,27,32,38,41H,12-14,17-19,22,26H2,1-2H3,(H,49,55)(H,52,56).
What are the key properties of 4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide?
4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide has a molecular weight of 770.89 g/mol, XLogP of 6.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[4,4-difluoro-3-[[5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-5-methyl-N-(oxetan-2-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 144999097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).