N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C25H32F3N7O2S — CID 138723547

IUPACN-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCc1nn(C)cc1SNC(=O)c1ccc(N2C=CC3OCC(C)(C(F)(F)F)N32)nc1N1CC(C)CC1(C)C
InChIInChI=1S/C25H32F3N7O2S/c1-15-11-23(3,4)33(12-15)21-17(22(36)31-38-18-13-32(6)30-16(18)2)7-8-19(29-21)34-10-9-20-35(34)24(5,14-37-20)25(26,27)28/h7-10,13,15,20H,11-12,14H2,1-6H3,(H,31,36)
InChIKeyMCKWPPYQBFKUQL-UHFFFAOYSA-N
MW551.64 g/mol
LogP4.41
Rot. Bonds5

About N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 138723547) has the molecular formula C25H32F3N7O2S and a molecular weight of 551.64 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID138723547
Molecular FormulaC25H32F3N7O2S
Molecular Weight551.64 g/mol
Exact Mass551.23
IUPAC NameN-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCc1nn(C)cc1SNC(=O)c1ccc(N2C=CC3OCC(C)(C(F)(F)F)N32)nc1N1CC(C)CC1(C)C
InChIInChI=1S/C25H32F3N7O2S/c1-15-11-23(3,4)33(12-15)21-17(22(36)31-38-18-13-32(6)30-16(18)2)7-8-19(29-21)34-10-9-20-35(34)24(5,14-37-20)25(26,27)28/h7-10,13,15,20H,11-12,14H2,1-6H3,(H,31,36)
InChIKeyMCKWPPYQBFKUQL-UHFFFAOYSA-N
XLogP4.41
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 138723547) is N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is Cc1nn(C)cc1SNC(=O)c1ccc(N2C=CC3OCC(C)(C(F)(F)F)N32)nc1N1CC(C)CC1(C)C.
What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is MCKWPPYQBFKUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O2S/c1-15-11-23(3,4)33(12-15)21-17(22(36)31-38-18-13-32(6)30-16(18)2)7-8-19(29-21)34-10-9-20-35(34)24(5,14-37-20)25(26,27)28/h7-10,13,15,20H,11-12,14H2,1-6H3,(H,31,36).
What are the key properties of N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpyrazol-4-yl)sulfanyl-6-[3-methyl-3-(trifluoromethyl)-2,7a-dihydropyrazolo[5,1-b][1,3]oxazol-5-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 138723547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).