2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide

C36H48FN5O3S2 — CID 170635862

IUPAC2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide
SMILESCc1cccc(C2=CC3(C)CC(=C(C(=O)Nc4cc(C(=O)NCCN5CCCC5(C)C)cnc4C)CO3)S2)n1.FSCCC1CCC1
InChIInChI=1S/C30H37N5O3S.C6H11FS/c1-19-8-6-9-23(33-19)26-16-30(5)15-25(39-26)22(18-38-30)28(37)34-24-14-21(17-32-20(24)2)27(36)31-11-13-35-12-7-10-29(35,3)4;7-8-5-4-6-2-1-3-6/h6,8-9,14,16-17H,7,10-13,15,18H2,1-5H3,(H,31,36)(H,34,37);6H,1-5H2
InChIKeyWBHOYXVDDYIJQQ-UHFFFAOYSA-N
MW681.94 g/mol
LogP7.65
Rot. Bonds10

About 2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide

2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide (PubChem CID 170635862) has the molecular formula C36H48FN5O3S2 and a molecular weight of 681.94 g/mol. Its IUPAC name is 2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide
PubChem CID170635862
Molecular FormulaC36H48FN5O3S2
Molecular Weight681.94 g/mol
Exact Mass681.32
IUPAC Name2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide
SMILESCc1cccc(C2=CC3(C)CC(=C(C(=O)Nc4cc(C(=O)NCCN5CCCC5(C)C)cnc4C)CO3)S2)n1.FSCCC1CCC1
InChIInChI=1S/C30H37N5O3S.C6H11FS/c1-19-8-6-9-23(33-19)26-16-30(5)15-25(39-26)22(18-38-30)28(37)34-24-14-21(17-32-20(24)2)27(36)31-11-13-35-12-7-10-29(35,3)4;7-8-5-4-6-2-1-3-6/h6,8-9,14,16-17H,7,10-13,15,18H2,1-5H3,(H,31,36)(H,34,37);6H,1-5H2
InChIKeyWBHOYXVDDYIJQQ-UHFFFAOYSA-N
XLogP7.65
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.94
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide with MolForge

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Related Compounds

2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite
CID 170636009
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-(1,2-thiazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 170635799
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-pyrimidin-5-ylpyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547126
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[(E)-3-methoxyprop-1-enyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547209
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-(1H-pyrrol-3-yl)triazolo[1,5-a]pyridine-3-carboxamide
CID 170634225
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide;hydrochloride
CID 121292600
N-[5-[(E)-1-[2-(2,2-dimethylpiperidin-1-yl)ethylamino]prop-1-enyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide
CID 170634173
2,3-dihydroxybutanedioic acid;N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 90373713
5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide
CID 167444167
5-[[6-[(6-amino-3-pyridinyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide
CID 167444363
methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate
CID 167444298
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carboxamide;1,1-dioxo-1,2-benzothiazol-3-one
CID 78320451

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide (CID 170635862) is 2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide is Cc1cccc(C2=CC3(C)CC(=C(C(=O)Nc4cc(C(=O)NCCN5CCCC5(C)C)cnc4C)CO3)S2)n1.FSCCC1CCC1.
What is the InChIKey of 2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide?
The InChIKey is WBHOYXVDDYIJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3S.C6H11FS/c1-19-8-6-9-23(33-19)26-16-30(5)15-25(39-26)22(18-38-30)28(37)34-24-14-21(17-32-20(24)2)27(36)31-11-13-35-12-7-10-29(35,3)4;7-8-5-4-6-2-1-3-6/h6,8-9,14,16-17H,7,10-13,15,18H2,1-5H3,(H,31,36)(H,34,37);6H,1-5H2.
What are the key properties of 2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide?
2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide has a molecular weight of 681.94 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 170635862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).