About 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide
3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 168849984) has the molecular formula C25H27N9O3
and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide |
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| PubChem CID | 168849984 |
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| Molecular Formula | C25H27N9O3 |
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| Molecular Weight | 501.55 g/mol |
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| Exact Mass | 501.22 |
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| IUPAC Name | 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide |
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| SMILES | COc1cc(Nc2n[nH]c(-c3ccc(NC(=O)N4CCC(c5cnn(C)c5)C4)cc3)c2C(N)=O)ccn1 |
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| InChI | InChI=1S/C25H27N9O3/c1-33-13-17(12-28-33)16-8-10-34(14-16)25(36)30-18-5-3-15(4-6-18)22-21(23(26)35)24(32-31-22)29-19-7-9-27-20(11-19)37-2/h3-7,9,11-13,16H,8,10,14H2,1-2H3,(H2,26,35)(H,30,36)(H2,27,29,31,32) |
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| InChIKey | GSHYQEDYUACRMD-UHFFFAOYSA-N |
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| XLogP | 3.08 |
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| TPSA | 156.08 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.55 |
| LogP ≤ 5 | 3.08 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide (CID 168849984) is 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide is COc1cc(Nc2n[nH]c(-c3ccc(NC(=O)N4CCC(c5cnn(C)c5)C4)cc3)c2C(N)=O)ccn1.
What is the InChIKey of 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is GSHYQEDYUACRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O3/c1-33-13-17(12-28-33)16-8-10-34(14-16)25(36)30-18-5-3-15(4-6-18)22-21(23(26)35)24(32-31-22)29-19-7-9-27-20(11-19)37-2/h3-7,9,11-13,16H,8,10,14H2,1-2H3,(H2,26,35)(H,30,36)(H2,27,29,31,32).
What are the key properties of 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide?
3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-pyridinyl)amino]-5-[4-[[3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168849984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).