N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide

C102H129F4N9O19S4 — CID 159422789

IUPACN-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)CCCC(C)(C)O)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)C[C@@]23CC[C@@H](C[C@H]2O)C3(C)C)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)C[C@]23CCC(CC2=O)C3(C)C)ccn1.[C-]#[N+]C1(CS(=O)(=O)NC(=O)Cc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)CCCCC1
InChIInChI=1S/C27H35FN2O5S.C27H33FN2O5S.C25H30FN3O4S.C23H31FN2O5S/c2*1-16(2)20-12-19(28)13-21(17-7-9-29-25(10-17)35-5)22(20)14-24(32)30-36(33,34)15-27-8-6-18(11-23(27)31)26(27,3)4;1-17(2)20-13-19(26)14-21(18-8-11-28-24(12-18)33-4)22(20)15-23(30)29-34(31,32)16-25(27-3)9-6-5-7-10-25;1-15(2)18-12-17(24)13-19(16-7-9-25-22(11-16)31-5)20(18)14-21(27)26-32(29,30)10-6-8-23(3,4)28/h7,9-10,12-13,16,18,23,31H,6,8,11,14-15H2,1-5H3,(H,30,32);7,9-10,12-13,16,18H,6,8,11,14-15H2,1-5H3,(H,30,32);8,11-14,17H,5-7,9-10,15-16H2,1-2,4H3,(H,29,30);7,9,11-13,15,28H,6,8,10,14H2,1-5H3,(H,26,27)/t18-,23+,27-;18?,27-;;/m01../s1
InChIKeyLPYWLLFCNBJTIA-NKVSVUHTSA-N
MW1989.46 g/mol
LogP16.79
Rot. Bonds34

About N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide

N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide (PubChem CID 159422789) has the molecular formula C102H129F4N9O19S4 and a molecular weight of 1989.46 g/mol. Its IUPAC name is N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide
PubChem CID159422789
Molecular FormulaC102H129F4N9O19S4
Molecular Weight1989.46 g/mol
Exact Mass1987.82
IUPAC NameN-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)CCCC(C)(C)O)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)C[C@@]23CC[C@@H](C[C@H]2O)C3(C)C)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)C[C@]23CCC(CC2=O)C3(C)C)ccn1.[C-]#[N+]C1(CS(=O)(=O)NC(=O)Cc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)CCCCC1
InChIInChI=1S/C27H35FN2O5S.C27H33FN2O5S.C25H30FN3O4S.C23H31FN2O5S/c2*1-16(2)20-12-19(28)13-21(17-7-9-29-25(10-17)35-5)22(20)14-24(32)30-36(33,34)15-27-8-6-18(11-23(27)31)26(27,3)4;1-17(2)20-13-19(26)14-21(18-8-11-28-24(12-18)33-4)22(20)15-23(30)29-34(31,32)16-25(27-3)9-6-5-7-10-25;1-15(2)18-12-17(24)13-19(16-7-9-25-22(11-16)31-5)20(18)14-21(27)26-32(29,30)10-6-8-23(3,4)28/h7,9-10,12-13,16,18,23,31H,6,8,11,14-15H2,1-5H3,(H,30,32);7,9-10,12-13,16,18H,6,8,11,14-15H2,1-5H3,(H,30,32);8,11-14,17H,5-7,9-10,15-16H2,1-2,4H3,(H,29,30);7,9,11-13,15,28H,6,8,10,14H2,1-5H3,(H,26,27)/t18-,23+,27-;18?,27-;;/m01../s1
InChIKeyLPYWLLFCNBJTIA-NKVSVUHTSA-N
XLogP16.79
TPSA403.33 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds34
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001989.46
LogP ≤ 516.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide?
The IUPAC name of N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide (CID 159422789) is N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide.
What is the SMILES notation for N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide?
The canonical SMILES for N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide is COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)CCCC(C)(C)O)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)C[C@@]23CC[C@@H](C[C@H]2O)C3(C)C)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)C[C@]23CCC(CC2=O)C3(C)C)ccn1.[C-]#[N+]C1(CS(=O)(=O)NC(=O)Cc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)CCCCC1.
What is the InChIKey of N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide?
The InChIKey is LPYWLLFCNBJTIA-NKVSVUHTSA-N. The full InChI is InChI=1S/C27H35FN2O5S.C27H33FN2O5S.C25H30FN3O4S.C23H31FN2O5S/c2*1-16(2)20-12-19(28)13-21(17-7-9-29-25(10-17)35-5)22(20)14-24(32)30-36(33,34)15-27-8-6-18(11-23(27)31)26(27,3)4;1-17(2)20-13-19(26)14-21(18-8-11-28-24(12-18)33-4)22(20)15-23(30)29-34(31,32)16-25(27-3)9-6-5-7-10-25;1-15(2)18-12-17(24)13-19(16-7-9-25-22(11-16)31-5)20(18)14-21(27)26-32(29,30)10-6-8-23(3,4)28/h7,9-10,12-13,16,18,23,31H,6,8,11,14-15H2,1-5H3,(H,30,32);7,9-10,12-13,16,18H,6,8,11,14-15H2,1-5H3,(H,30,32);8,11-14,17H,5-7,9-10,15-16H2,1-2,4H3,(H,29,30);7,9,11-13,15,28H,6,8,10,14H2,1-5H3,(H,26,27)/t18-,23+,27-;18?,27-;;/m01../s1.
What are the key properties of N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide?
N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide has a molecular weight of 1989.46 g/mol, XLogP of 16.79, 34 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(1-isocyanocyclohexyl)methylsulfonyl]acetamide is sourced from PubChem (CID 159422789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).