6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
C30H43N7O4S2 — CID 158820714
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC(C3CC3)C3CC3)n2)nc1N1C[C@@H](C)CC1(C)C.S
InChIInChI=1S/C30H41N7O4S.H2S/c1-19-16-30(3,4)36(17-19)28-24(29(38)34-42(39,40)25-18-35(5)32-20(25)2)10-11-26(31-28)37-14-12-27(33-37)41-15-13-23(21-6-7-21)22-8-9-22;/h10-12,14,18-19,21-23H,6-9,13,15-17H2,1-5H3,(H,34,38);1H2/t19-;/m0./s1
InChIKeyIVVGEUSNTPSPCN-FYZYNONXSA-N
MW629.85 g/mol
LogP4.37
Rot. Bonds11
About 6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane (PubChem CID 158820714) has the molecular formula C30H43N7O4S2 and a molecular weight of 629.85 g/mol. Its IUPAC name is 6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane.
Molecular Properties
| Compound Name | 6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane |
|---|---|
| PubChem CID | 158820714 |
| Molecular Formula | C30H43N7O4S2 |
| Molecular Weight | 629.85 g/mol |
| Exact Mass | 629.28 |
| IUPAC Name | 6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane |
| SMILES | Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC(C3CC3)C3CC3)n2)nc1N1C[C@@H](C)CC1(C)C.S |
| InChI | InChI=1S/C30H41N7O4S.H2S/c1-19-16-30(3,4)36(17-19)28-24(29(38)34-42(39,40)25-18-35(5)32-20(25)2)10-11-26(31-28)37-14-12-27(33-37)41-15-13-23(21-6-7-21)22-8-9-22;/h10-12,14,18-19,21-23H,6-9,13,15-17H2,1-5H3,(H,34,38);1H2/t19-;/m0./s1 |
| InChIKey | IVVGEUSNTPSPCN-FYZYNONXSA-N |
| XLogP | 4.37 |
| TPSA | 124.24 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 43 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 629.85 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?
The IUPAC name of 6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane (CID 158820714) is 6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane.
What is the SMILES notation for 6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?
The canonical SMILES for 6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC(C3CC3)C3CC3)n2)nc1N1C[C@@H](C)CC1(C)C.S.
What is the InChIKey of 6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?
The InChIKey is IVVGEUSNTPSPCN-FYZYNONXSA-N. The full InChI is InChI=1S/C30H41N7O4S.H2S/c1-19-16-30(3,4)36(17-19)28-24(29(38)34-42(39,40)25-18-35(5)32-20(25)2)10-11-26(31-28)37-14-12-27(33-37)41-15-13-23(21-6-7-21)22-8-9-22;/h10-12,14,18-19,21-23H,6-9,13,15-17H2,1-5H3,(H,34,38);1H2/t19-;/m0./s1.
What are the key properties of 6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?
6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane has a molecular weight of 629.85 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane is sourced from PubChem (CID 158820714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158820714 — identifiers, structure, computed properties (public domain)
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