6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C29H41N7O2S — CID 134606312

IUPAC6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCc1nn(C)cc1SNC(=O)c1ccc(N2C=CC(OCC(C3CC3)C3CC3)N2)nc1N1CC(C)CC1(C)C
InChIInChI=1S/C29H41N7O2S/c1-18-14-29(3,4)35(15-18)27-22(28(37)33-39-24-16-34(5)31-19(24)2)10-11-25(30-27)36-13-12-26(32-36)38-17-23(20-6-7-20)21-8-9-21/h10-13,16,18,20-21,23,26,32H,6-9,14-15,17H2,1-5H3,(H,33,37)
InChIKeyUXOIGSYABXZSGS-UHFFFAOYSA-N
MW551.76 g/mol
LogP4.80
Rot. Bonds10

About 6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 134606312) has the molecular formula C29H41N7O2S and a molecular weight of 551.76 g/mol. Its IUPAC name is 6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID134606312
Molecular FormulaC29H41N7O2S
Molecular Weight551.76 g/mol
Exact Mass551.30
IUPAC Name6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCc1nn(C)cc1SNC(=O)c1ccc(N2C=CC(OCC(C3CC3)C3CC3)N2)nc1N1CC(C)CC1(C)C
InChIInChI=1S/C29H41N7O2S/c1-18-14-29(3,4)35(15-18)27-22(28(37)33-39-24-16-34(5)31-19(24)2)10-11-25(30-27)36-13-12-26(32-36)38-17-23(20-6-7-20)21-8-9-21/h10-13,16,18,20-21,23,26,32H,6-9,14-15,17H2,1-5H3,(H,33,37)
InChIKeyUXOIGSYABXZSGS-UHFFFAOYSA-N
XLogP4.80
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.76
LogP ≤ 54.80
H-Bond Donors ≤ 52
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 6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 134606312) is 6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is Cc1nn(C)cc1SNC(=O)c1ccc(N2C=CC(OCC(C3CC3)C3CC3)N2)nc1N1CC(C)CC1(C)C.
What is the InChIKey of 6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is UXOIGSYABXZSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O2S/c1-18-14-29(3,4)35(15-18)27-22(28(37)33-39-24-16-34(5)31-19(24)2)10-11-25(30-27)36-13-12-26(32-36)38-17-23(20-6-7-20)21-8-9-21/h10-13,16,18,20-21,23,26,32H,6-9,14-15,17H2,1-5H3,(H,33,37).
What are the key properties of 6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 551.76 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 134606312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).