1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
C39H41F4N11O3 — CID 161227139
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)N[C@H]2CCc3c2n[nH]c3C)cn1.Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C23H25F2N7O.C16H16F2N4O2/c1-12-14(3-6-20(27-12)31-10-17-18(11-31)23(17,24)25)8-32-9-15(7-26-32)22(33)28-19-5-4-16-13(2)29-30-21(16)19;1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18/h3,6-7,9,17-19H,4-5,8,10-11H2,1-2H3,(H,28,33)(H,29,30);2-4,6,12-13H,5,7-8H2,1H3,(H,23,24)/t17?,18?,19-;/m0./s1
InChIKeyUYGVKMVFBBFSDK-POAWQLQASA-N
MW787.82 g/mol
LogP4.82
Rot. Bonds9
About 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 161227139) has the molecular formula C39H41F4N11O3 and a molecular weight of 787.82 g/mol. Its IUPAC name is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.
Molecular Properties
| Compound Name | 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid |
|---|---|
| PubChem CID | 161227139 |
| Molecular Formula | C39H41F4N11O3 |
| Molecular Weight | 787.82 g/mol |
| Exact Mass | 787.33 |
| IUPAC Name | 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid |
| SMILES | Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)N[C@H]2CCc3c2n[nH]c3C)cn1.Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)cn1 |
| InChI | InChI=1S/C23H25F2N7O.C16H16F2N4O2/c1-12-14(3-6-20(27-12)31-10-17-18(11-31)23(17,24)25)8-32-9-15(7-26-32)22(33)28-19-5-4-16-13(2)29-30-21(16)19;1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18/h3,6-7,9,17-19H,4-5,8,10-11H2,1-2H3,(H,28,33)(H,29,30);2-4,6,12-13H,5,7-8H2,1H3,(H,23,24)/t17?,18?,19-;/m0./s1 |
| InChIKey | UYGVKMVFBBFSDK-POAWQLQASA-N |
| XLogP | 4.82 |
| TPSA | 162.98 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 57 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 787.82 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 161227139) is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)N[C@H]2CCc3c2n[nH]c3C)cn1.Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is UYGVKMVFBBFSDK-POAWQLQASA-N. The full InChI is InChI=1S/C23H25F2N7O.C16H16F2N4O2/c1-12-14(3-6-20(27-12)31-10-17-18(11-31)23(17,24)25)8-32-9-15(7-26-32)22(33)28-19-5-4-16-13(2)29-30-21(16)19;1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18/h3,6-7,9,17-19H,4-5,8,10-11H2,1-2H3,(H,28,33)(H,29,30);2-4,6,12-13H,5,7-8H2,1H3,(H,23,24)/t17?,18?,19-;/m0./s1.
What are the key properties of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 787.82 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 161227139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161227139 — identifiers, structure, computed properties (public domain)
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