6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C27H36F3N7O2S — CID 134606036

IUPAC6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCc1nn(C)c(C)c1SNC(=O)c1ccc(N2C=CC(OCC3(C(F)(F)F)CC3)N2)nc1N1CC(C)CC1(C)C
InChIInChI=1S/C27H36F3N7O2S/c1-16-13-25(4,5)36(14-16)23-19(24(38)34-40-22-17(2)32-35(6)18(22)3)7-8-20(31-23)37-12-9-21(33-37)39-15-26(10-11-26)27(28,29)30/h7-9,12,16,21,33H,10-11,13-15H2,1-6H3,(H,34,38)
InChIKeyAXVQWJSRWBGNIA-UHFFFAOYSA-N
MW579.69 g/mol
LogP5.02
Rot. Bonds8

About 6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 134606036) has the molecular formula C27H36F3N7O2S and a molecular weight of 579.69 g/mol. Its IUPAC name is 6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID134606036
Molecular FormulaC27H36F3N7O2S
Molecular Weight579.69 g/mol
Exact Mass579.26
IUPAC Name6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCc1nn(C)c(C)c1SNC(=O)c1ccc(N2C=CC(OCC3(C(F)(F)F)CC3)N2)nc1N1CC(C)CC1(C)C
InChIInChI=1S/C27H36F3N7O2S/c1-16-13-25(4,5)36(14-16)23-19(24(38)34-40-22-17(2)32-35(6)18(22)3)7-8-20(31-23)37-12-9-21(33-37)39-15-26(10-11-26)27(28,29)30/h7-9,12,16,21,33H,10-11,13-15H2,1-6H3,(H,34,38)
InChIKeyAXVQWJSRWBGNIA-UHFFFAOYSA-N
XLogP5.02
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 55.02
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-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 134606036) is 6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is Cc1nn(C)c(C)c1SNC(=O)c1ccc(N2C=CC(OCC3(C(F)(F)F)CC3)N2)nc1N1CC(C)CC1(C)C.
What is the InChIKey of 6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is AXVQWJSRWBGNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7O2S/c1-16-13-25(4,5)36(14-16)23-19(24(38)34-40-22-17(2)32-35(6)18(22)3)7-8-20(31-23)37-12-9-21(33-37)39-15-26(10-11-26)27(28,29)30/h7-9,12,16,21,33H,10-11,13-15H2,1-6H3,(H,34,38).
What are the key properties of 6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 579.69 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 134606036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).