About N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 136935797) has the molecular formula C27H22FN7OS
and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.
Molecular Properties
| Compound Name | N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide |
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| PubChem CID | 136935797 |
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| Molecular Formula | C27H22FN7OS |
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| Molecular Weight | 511.59 g/mol |
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| Exact Mass | 511.16 |
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| IUPAC Name | N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide |
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| SMILES | CC(C)CC(=O)Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6cccs6)nccc5[nH]4)c3c2)c1 |
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| InChI | InChI=1S/C27H22FN7OS/c1-14(2)8-22(36)31-17-9-16(12-29-13-17)15-10-18-23(19(28)11-15)34-35-24(18)27-32-20-5-6-30-26(25(20)33-27)21-4-3-7-37-21/h3-7,9-14H,8H2,1-2H3,(H,31,36)(H,32,33)(H,34,35) |
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| InChIKey | XFBDLVGJSJDIHB-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 112.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.59 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The IUPAC name of N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 136935797) is N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The canonical SMILES for N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6cccs6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The InChIKey is XFBDLVGJSJDIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7OS/c1-14(2)8-22(36)31-17-9-16(12-29-13-17)15-10-18-23(19(28)11-15)34-35-24(18)27-32-20-5-6-30-26(25(20)33-27)21-4-3-7-37-21/h3-7,9-14H,8H2,1-2H3,(H,31,36)(H,32,33)(H,34,35).
What are the key properties of N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 511.59 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-fluoro-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 136935797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).