1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
C31H37F3N6O3 — CID 155545056
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCc1c(OCC2CCN(C)CC2)nn(-c2ccccc2)c1NC(=O)N[C@H]1CN(CC(F)(F)F)[C@@H]2COc3ccccc3[C@H]12
InChIInChI=1S/C31H37F3N6O3/c1-20-28(40(22-8-4-3-5-9-22)37-29(20)43-17-21-12-14-38(2)15-13-21)36-30(41)35-24-16-39(19-31(32,33)34)25-18-42-26-11-7-6-10-23(26)27(24)25/h3-11,21,24-25,27H,12-19H2,1-2H3,(H2,35,36,41)/t24-,25+,27+/m0/s1
InChIKeyKPGYJXCVBIJDLY-ZWEKWIFMSA-N
MW598.67 g/mol
LogP4.81
Rot. Bonds7
About 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea (PubChem CID 155545056) has the molecular formula C31H37F3N6O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea.
Molecular Properties
| Compound Name | 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea |
|---|---|
| PubChem CID | 155545056 |
| Molecular Formula | C31H37F3N6O3 |
| Molecular Weight | 598.67 g/mol |
| Exact Mass | 598.29 |
| IUPAC Name | 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea |
| SMILES | Cc1c(OCC2CCN(C)CC2)nn(-c2ccccc2)c1NC(=O)N[C@H]1CN(CC(F)(F)F)[C@@H]2COc3ccccc3[C@H]12 |
| InChI | InChI=1S/C31H37F3N6O3/c1-20-28(40(22-8-4-3-5-9-22)37-29(20)43-17-21-12-14-38(2)15-13-21)36-30(41)35-24-16-39(19-31(32,33)34)25-18-42-26-11-7-6-10-23(26)27(24)25/h3-11,21,24-25,27H,12-19H2,1-2H3,(H2,35,36,41)/t24-,25+,27+/m0/s1 |
| InChIKey | KPGYJXCVBIJDLY-ZWEKWIFMSA-N |
| XLogP | 4.81 |
| TPSA | 83.89 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 43 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 598.67 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea (CID 155545056) is 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea is Cc1c(OCC2CCN(C)CC2)nn(-c2ccccc2)c1NC(=O)N[C@H]1CN(CC(F)(F)F)[C@@H]2COc3ccccc3[C@H]12.
What is the InChIKey of 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
The InChIKey is KPGYJXCVBIJDLY-ZWEKWIFMSA-N. The full InChI is InChI=1S/C31H37F3N6O3/c1-20-28(40(22-8-4-3-5-9-22)37-29(20)43-17-21-12-14-38(2)15-13-21)36-30(41)35-24-16-39(19-31(32,33)34)25-18-42-26-11-7-6-10-23(26)27(24)25/h3-11,21,24-25,27H,12-19H2,1-2H3,(H2,35,36,41)/t24-,25+,27+/m0/s1.
What are the key properties of 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea?
1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea has a molecular weight of 598.67 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 155545056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155545056 — identifiers, structure, computed properties (public domain)
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