2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
C30H33FN8O — CID 123175423
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCC1C=CC(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)=C(F)C(C)=C1
InChIInChI=1S/C30H33FN8O/c1-3-21-4-5-24(26(31)20(2)14-21)29(40)37-12-7-23(8-13-37)38-17-30(18-38,9-10-32)39-16-22(15-36-39)27-25-6-11-33-28(25)35-19-34-27/h4-6,11,14-16,19,21,23H,3,7-9,12-13,17-18H2,1-2H3,(H,33,34,35)
InChIKeyBRZPLKHYYFHHRU-UHFFFAOYSA-N
MW540.65 g/mol
LogP4.50
Rot. Bonds6
About 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 123175423) has the molecular formula C30H33FN8O and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile |
|---|---|
| PubChem CID | 123175423 |
| Molecular Formula | C30H33FN8O |
| Molecular Weight | 540.65 g/mol |
| Exact Mass | 540.28 |
| IUPAC Name | 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile |
| SMILES | CCC1C=CC(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)=C(F)C(C)=C1 |
| InChI | InChI=1S/C30H33FN8O/c1-3-21-4-5-24(26(31)20(2)14-21)29(40)37-12-7-23(8-13-37)38-17-30(18-38,9-10-32)39-16-22(15-36-39)27-25-6-11-33-28(25)35-19-34-27/h4-6,11,14-16,19,21,23H,3,7-9,12-13,17-18H2,1-2H3,(H,33,34,35) |
| InChIKey | BRZPLKHYYFHHRU-UHFFFAOYSA-N |
| XLogP | 4.50 |
| TPSA | 106.73 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 540.65 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 123175423) is 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCC1C=CC(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)=C(F)C(C)=C1.
What is the InChIKey of 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is BRZPLKHYYFHHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O/c1-3-21-4-5-24(26(31)20(2)14-21)29(40)37-12-7-23(8-13-37)38-17-30(18-38,9-10-32)39-16-22(15-36-39)27-25-6-11-33-28(25)35-19-34-27/h4-6,11,14-16,19,21,23H,3,7-9,12-13,17-18H2,1-2H3,(H,33,34,35).
What are the key properties of 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 540.65 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 123175423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123175423 — identifiers, structure, computed properties (public domain)
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