N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide

C22H31N5O3S — CID 53183541

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)C1CN(S(=O)(=O)c2cccnc2)CC12CCCCC2
InChIInChI=1S/C22H31N5O3S/c1-17-18(14-26(3)24-17)13-25(2)21(28)20-15-27(16-22(20)9-5-4-6-10-22)31(29,30)19-8-7-11-23-12-19/h7-8,11-12,14,20H,4-6,9-10,13,15-16H2,1-3H3
InChIKeyASXCHUAVKGYFML-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.35
Rot. Bonds5

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide (PubChem CID 53183541) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
PubChem CID53183541
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)C1CN(S(=O)(=O)c2cccnc2)CC12CCCCC2
InChIInChI=1S/C22H31N5O3S/c1-17-18(14-26(3)24-17)13-25(2)21(28)20-15-27(16-22(20)9-5-4-6-10-22)31(29,30)19-8-7-11-23-12-19/h7-8,11-12,14,20H,4-6,9-10,13,15-16H2,1-3H3
InChIKeyASXCHUAVKGYFML-UHFFFAOYSA-N
XLogP2.35
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1R,2R)-N-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76311093
trans-(1R,2R)-N-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76329161
2-[2-(1-Methylpyrazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazol-5-yl]pyridine
CID 118937507
US10385036, Example 32
CID 122443244
US10385036, Example 26
CID 135334811
1-Ethyl-1'-[(1,3,5-trimethyl-1H-pyrazol-4-YL)sulfonyl]-1,2-dihydrospiro[indole-3,4'-piperidin]-2-one
CID 91904601
3-(2-Methylpyrazol-3-YL)-1-[3-(pyridin-3-ylmethyl)piperidin-1-YL]propan-1-one
CID 118740370
N-ethyl-N-[(1R)-1-phenylethyl]-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 71737622
(4R,5R)-2-(1-fluorocyclopropanecarbonyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 129551923
N~4~-(3-pyridylmethyl)-2-(3-pyridylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 53183498
N~4~-(4-pyridylmethyl)-2-(3-pyridylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 53183499
N-[2-(Pyridin-2-YL)ethyl]-2-(pyridine-3-sulfonyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 53183512

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide (CID 53183541) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide is Cc1nn(C)cc1CN(C)C(=O)C1CN(S(=O)(=O)c2cccnc2)CC12CCCCC2.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide?
The InChIKey is ASXCHUAVKGYFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-17-18(14-26(3)24-17)13-25(2)21(28)20-15-27(16-22(20)9-5-4-6-10-22)31(29,30)19-8-7-11-23-12-19/h7-8,11-12,14,20H,4-6,9-10,13,15-16H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 53183541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).