N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide

C36H43FN4O3S — CID 171474154

IUPACN-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide
SMILESCn1nc(C2CC2)cc1C12CCC(CN(C(=O)CC34CC(F)(C3)C4)c3cccc(-c4ccc(NS(C)(=O)=O)cc4)c3)(CC1)CC2
InChIInChI=1S/C36H43FN4O3S/c1-40-31(19-30(38-40)26-6-7-26)35-15-12-33(13-16-35,14-17-35)24-41(32(42)20-34-21-36(37,22-34)23-34)29-5-3-4-27(18-29)25-8-10-28(11-9-25)39-45(2,43)44/h3-5,8-11,18-19,26,39H,6-7,12-17,20-24H2,1-2H3
InChIKeyXNRVVOMJKOLHPS-UHFFFAOYSA-N
MW630.83 g/mol
LogP7.24
Rot. Bonds10

About N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide

N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide (PubChem CID 171474154) has the molecular formula C36H43FN4O3S and a molecular weight of 630.83 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide
PubChem CID171474154
Molecular FormulaC36H43FN4O3S
Molecular Weight630.83 g/mol
Exact Mass630.30
IUPAC NameN-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide
SMILESCn1nc(C2CC2)cc1C12CCC(CN(C(=O)CC34CC(F)(C3)C4)c3cccc(-c4ccc(NS(C)(=O)=O)cc4)c3)(CC1)CC2
InChIInChI=1S/C36H43FN4O3S/c1-40-31(19-30(38-40)26-6-7-26)35-15-12-33(13-16-35,14-17-35)24-41(32(42)20-34-21-36(37,22-34)23-34)29-5-3-4-27(18-29)25-8-10-28(11-9-25)39-45(2,43)44/h3-5,8-11,18-19,26,39H,6-7,12-17,20-24H2,1-2H3
InChIKeyXNRVVOMJKOLHPS-UHFFFAOYSA-N
XLogP7.24
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide with MolForge

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Related Compounds

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide
CID 171474336
N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide
CID 171474319
N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171473923
N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
CID 171474416
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 171474146
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171473962
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide
CID 171474228
2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methoxymethyl)phenyl]phenyl]-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
CID 171474020
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474075
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(7-methylimidazo[1,2-b]pyridazin-3-yl)phenyl]acetamide
CID 171473998
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide;N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide;N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-[4-(methoxymethyl)phenyl]phenyl]bicyclo[1.1.1]pentane-1-carboxamide;N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(4-methoxyphenyl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide;3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 161207203
N-[3-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474130

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide?
The IUPAC name of N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide (CID 171474154) is N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide.
What is the SMILES notation for N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide?
The canonical SMILES for N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide is Cn1nc(C2CC2)cc1C12CCC(CN(C(=O)CC34CC(F)(C3)C4)c3cccc(-c4ccc(NS(C)(=O)=O)cc4)c3)(CC1)CC2.
What is the InChIKey of N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide?
The InChIKey is XNRVVOMJKOLHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN4O3S/c1-40-31(19-30(38-40)26-6-7-26)35-15-12-33(13-16-35,14-17-35)24-41(32(42)20-34-21-36(37,22-34)23-34)29-5-3-4-27(18-29)25-8-10-28(11-9-25)39-45(2,43)44/h3-5,8-11,18-19,26,39H,6-7,12-17,20-24H2,1-2H3.
What are the key properties of N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide?
N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide has a molecular weight of 630.83 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide is sourced from PubChem (CID 171474154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).