1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one
C36H36FN7O2 — CID 156828766
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one
SMILESCc1c(-c2cc3ccc(-c4ccc(N5CCCC5=O)cc4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c12
InChIInChI=1S/C36H36FN7O2/c1-20-33(40-44-19-25(15-27(37)34(20)44)36(46)43-18-24-9-13-29(43)32(24)38)30-16-23-8-12-28(39-35(23)42(30)17-21-4-5-21)22-6-10-26(11-7-22)41-14-2-3-31(41)45/h6-8,10-12,15-16,19,21,24,29,32H,2-5,9,13-14,17-18,38H2,1H3/t24?,29?,32-/m1/s1
InChIKeySPLNJRGBNNNKHB-WZVKSPBRSA-N
MW617.73 g/mol
LogP5.56
Rot. Bonds6
About 1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one
1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one (PubChem CID 156828766) has the molecular formula C36H36FN7O2 and a molecular weight of 617.73 g/mol. Its IUPAC name is 1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one |
|---|---|
| PubChem CID | 156828766 |
| Molecular Formula | C36H36FN7O2 |
| Molecular Weight | 617.73 g/mol |
| Exact Mass | 617.29 |
| IUPAC Name | 1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one |
| SMILES | Cc1c(-c2cc3ccc(-c4ccc(N5CCCC5=O)cc4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c12 |
| InChI | InChI=1S/C36H36FN7O2/c1-20-33(40-44-19-25(15-27(37)34(20)44)36(46)43-18-24-9-13-29(43)32(24)38)30-16-23-8-12-28(39-35(23)42(30)17-21-4-5-21)22-6-10-26(11-7-22)41-14-2-3-31(41)45/h6-8,10-12,15-16,19,21,24,29,32H,2-5,9,13-14,17-18,38H2,1H3/t24?,29?,32-/m1/s1 |
| InChIKey | SPLNJRGBNNNKHB-WZVKSPBRSA-N |
| XLogP | 5.56 |
| TPSA | 101.76 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 617.73 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one (CID 156828766) is 1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one is Cc1c(-c2cc3ccc(-c4ccc(N5CCCC5=O)cc4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c12.
What is the InChIKey of 1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one?
The InChIKey is SPLNJRGBNNNKHB-WZVKSPBRSA-N. The full InChI is InChI=1S/C36H36FN7O2/c1-20-33(40-44-19-25(15-27(37)34(20)44)36(46)43-18-24-9-13-29(43)32(24)38)30-16-23-8-12-28(39-35(23)42(30)17-21-4-5-21)22-6-10-26(11-7-22)41-14-2-3-31(41)45/h6-8,10-12,15-16,19,21,24,29,32H,2-5,9,13-14,17-18,38H2,1H3/t24?,29?,32-/m1/s1.
What are the key properties of 1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one?
1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one has a molecular weight of 617.73 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 156828766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156828766 — identifiers, structure, computed properties (public domain)
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