2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide

C21H23ClN6O2S — CID 163792791

IUPAC2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide
SMILESCc1nn(C)cc1SNC(=O)c1ccc(-n2ccc(OCC3CCC34CC4)n2)nc1Cl
InChIInChI=1S/C21H23ClN6O2S/c1-13-16(11-27(2)24-13)31-26-20(29)15-3-4-17(23-19(15)22)28-10-6-18(25-28)30-12-14-5-7-21(14)8-9-21/h3-4,6,10-11,14H,5,7-9,12H2,1-2H3,(H,26,29)
InChIKeyMYGBAZCJZGCQHD-UHFFFAOYSA-N
MW458.98 g/mol
LogP3.97
Rot. Bonds7

About 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 163792791) has the molecular formula C21H23ClN6O2S and a molecular weight of 458.98 g/mol. Its IUPAC name is 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID163792791
Molecular FormulaC21H23ClN6O2S
Molecular Weight458.98 g/mol
Exact Mass458.13
IUPAC Name2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide
SMILESCc1nn(C)cc1SNC(=O)c1ccc(-n2ccc(OCC3CCC34CC4)n2)nc1Cl
InChIInChI=1S/C21H23ClN6O2S/c1-13-16(11-27(2)24-13)31-26-20(29)15-3-4-17(23-19(15)22)28-10-6-18(25-28)30-12-14-5-7-21(14)8-9-21/h3-4,6,10-11,14H,5,7-9,12H2,1-2H3,(H,26,29)
InChIKeyMYGBAZCJZGCQHD-UHFFFAOYSA-N
XLogP3.97
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide
CID 134606314
6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 142372589
2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfanyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide
CID 139428670
2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide
CID 134398559
2-methyl-6-[3-(spiro[2.2]pentan-2-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 142372549
6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 170396030
2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide
CID 134599464
2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide
CID 134587318
6-[3-[[tert-butyl(dimethyl)silyl]methoxy]pyrazol-1-yl]-2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide
CID 155784147
2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide
CID 149098371
CID 158657736
CID 158657736
2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[(1S,2R)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide
CID 134599482

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide (CID 163792791) is 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide is Cc1nn(C)cc1SNC(=O)c1ccc(-n2ccc(OCC3CCC34CC4)n2)nc1Cl.
What is the InChIKey of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is MYGBAZCJZGCQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2S/c1-13-16(11-27(2)24-13)31-26-20(29)15-3-4-17(23-19(15)22)28-10-6-18(25-28)30-12-14-5-7-21(14)8-9-21/h3-4,6,10-11,14H,5,7-9,12H2,1-2H3,(H,26,29).
What are the key properties of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 458.98 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-(spiro[2.3]hexan-6-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 163792791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).