2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide

C29H27N7O2S — CID 23998214

IUPAC2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
SMILESCCC(Sc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C29H27N7O2S/c1-4-23(28(38)33-24-14-25(37)36(35-24)20-8-6-5-7-9-20)39-29-22(16-31)26(21(15-30)27(32)34-29)19-12-10-18(11-13-19)17(2)3/h5-14,17,23,35H,4H2,1-3H3,(H2,32,34)(H,33,38)
InChIKeyLJGQOKGYCOJLKZ-UHFFFAOYSA-N
MW537.65 g/mol
LogP5.19
Rot. Bonds8

About 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide

2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide (PubChem CID 23998214) has the molecular formula C29H27N7O2S and a molecular weight of 537.65 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
PubChem CID23998214
Molecular FormulaC29H27N7O2S
Molecular Weight537.65 g/mol
Exact Mass537.19
IUPAC Name2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
SMILESCCC(Sc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C29H27N7O2S/c1-4-23(28(38)33-24-14-25(37)36(35-24)20-8-6-5-7-9-20)39-29-22(16-31)26(21(15-30)27(32)34-29)19-12-10-18(11-13-19)17(2)3/h5-14,17,23,35H,4H2,1-3H3,(H2,32,34)(H,33,38)
InChIKeyLJGQOKGYCOJLKZ-UHFFFAOYSA-N
XLogP5.19
TPSA153.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
CID 23998212
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)butanamide
CID 23942432
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269805
3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid
CID 23830312
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270242
(2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 125117590
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide
CID 23886461
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23743002
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
CID 23830244
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)butanamide
CID 23742417
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide
CID 23998210
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 23970597

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide (CID 23998214) is 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide is CCC(Sc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide?
The InChIKey is LJGQOKGYCOJLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2S/c1-4-23(28(38)33-24-14-25(37)36(35-24)20-8-6-5-7-9-20)39-29-22(16-31)26(21(15-30)27(32)34-29)19-12-10-18(11-13-19)17(2)3/h5-14,17,23,35H,4H2,1-3H3,(H2,32,34)(H,33,38).
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide?
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide has a molecular weight of 537.65 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide is sourced from PubChem (CID 23998214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).