7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane
C87H99F3N24O4 — CID 158867065
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane
SMILESC.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)NC3CC3)cnn12.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)O)cnn12.CNc1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)NC3CC3)cnn12.NC1CC1
InChIInChI=1S/C31H33FN8O.C28H28FN7O2.C24H27FN8O.C3H7N.CH4/c1-37(18-21-6-3-2-4-7-21)28-16-27(36-30-25(17-34-40(28)30)31(41)35-22-9-10-22)26-20-39(29-24(26)8-5-13-33-29)23-11-14-38(19-23)15-12-32;1-33(16-19-6-3-2-4-7-19)25-14-24(32-27-22(28(37)38)15-31-36(25)27)23-18-35(26-21(23)8-5-11-30-26)20-9-12-34(17-20)13-10-29;1-26-21-11-20(30-23-18(12-28-33(21)23)24(34)29-15-4-5-15)19-14-32(22-17(19)3-2-8-27-22)16-6-9-31(13-16)10-7-25;4-3-1-2-3;/h2-8,13,16-17,20,22-23H,9-12,14-15,18-19H2,1H3,(H,35,41);2-8,11,14-15,18,20H,9-10,12-13,16-17H2,1H3,(H,37,38);2-3,8,11-12,14-16,26H,4-7,9-10,13H2,1H3,(H,29,34);3H,1-2,4H2;1H4/t23-;20-;16-;;/m111../s1
InChIKeyJBJICCNGBBFAGE-ZBXYJTHOSA-N
MW1601.91 g/mol
LogP12.43
Rot. Bonds24
About 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane
7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane (PubChem CID 158867065) has the molecular formula C87H99F3N24O4 and a molecular weight of 1601.91 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane.
Molecular Properties
| Compound Name | 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane |
|---|---|
| PubChem CID | 158867065 |
| Molecular Formula | C87H99F3N24O4 |
| Molecular Weight | 1601.91 g/mol |
| Exact Mass | 1600.82 |
| IUPAC Name | 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane |
| SMILES | C.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)NC3CC3)cnn12.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)O)cnn12.CNc1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)NC3CC3)cnn12.NC1CC1 |
| InChI | InChI=1S/C31H33FN8O.C28H28FN7O2.C24H27FN8O.C3H7N.CH4/c1-37(18-21-6-3-2-4-7-21)28-16-27(36-30-25(17-34-40(28)30)31(41)35-22-9-10-22)26-20-39(29-24(26)8-5-13-33-29)23-11-14-38(19-23)15-12-32;1-33(16-19-6-3-2-4-7-19)25-14-24(32-27-22(28(37)38)15-31-36(25)27)23-18-35(26-21(23)8-5-11-30-26)20-9-12-34(17-20)13-10-29;1-26-21-11-20(30-23-18(12-28-33(21)23)24(34)29-15-4-5-15)19-14-32(22-17(19)3-2-8-27-22)16-6-9-31(13-16)10-7-25;4-3-1-2-3;/h2-8,13,16-17,20,22-23H,9-12,14-15,18-19H2,1H3,(H,35,41);2-8,11,14-15,18,20H,9-10,12-13,16-17H2,1H3,(H,37,38);2-3,8,11-12,14-16,26H,4-7,9-10,13H2,1H3,(H,29,34);3H,1-2,4H2;1H4/t23-;20-;16-;;/m111../s1 |
| InChIKey | JBJICCNGBBFAGE-ZBXYJTHOSA-N |
| XLogP | 12.43 |
| TPSA | 293.78 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 118 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1601.91 |
| LogP ≤ 5 | 12.43 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane?
The IUPAC name of 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane (CID 158867065) is 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane.
What is the SMILES notation for 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane?
The canonical SMILES for 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane is C.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)NC3CC3)cnn12.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)O)cnn12.CNc1cc(-c2cn([C@@H]3CCN(CCF)C3)c3ncccc23)nc2c(C(=O)NC3CC3)cnn12.NC1CC1.
What is the InChIKey of 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane?
The InChIKey is JBJICCNGBBFAGE-ZBXYJTHOSA-N. The full InChI is InChI=1S/C31H33FN8O.C28H28FN7O2.C24H27FN8O.C3H7N.CH4/c1-37(18-21-6-3-2-4-7-21)28-16-27(36-30-25(17-34-40(28)30)31(41)35-22-9-10-22)26-20-39(29-24(26)8-5-13-33-29)23-11-14-38(19-23)15-12-32;1-33(16-19-6-3-2-4-7-19)25-14-24(32-27-22(28(37)38)15-31-36(25)27)23-18-35(26-21(23)8-5-11-30-26)20-9-12-34(17-20)13-10-29;1-26-21-11-20(30-23-18(12-28-33(21)23)24(34)29-15-4-5-15)19-14-32(22-17(19)3-2-8-27-22)16-6-9-31(13-16)10-7-25;4-3-1-2-3;/h2-8,13,16-17,20,22-23H,9-12,14-15,18-19H2,1H3,(H,35,41);2-8,11,14-15,18,20H,9-10,12-13,16-17H2,1H3,(H,37,38);2-3,8,11-12,14-16,26H,4-7,9-10,13H2,1H3,(H,29,34);3H,1-2,4H2;1H4/t23-;20-;16-;;/m111../s1.
What are the key properties of 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane?
7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane has a molecular weight of 1601.91 g/mol, XLogP of 12.43, 24 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;cyclopropanamine;N-cyclopropyl-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane is sourced from PubChem (CID 158867065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158867065 — identifiers, structure, computed properties (public domain)
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