About (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide (PubChem CID 135206089) has the molecular formula C26H21Cl2F2N7O3
and a molecular weight of 588.40 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide.
Molecular Properties
| Compound Name | (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide |
|---|
| PubChem CID | 135206089 |
|---|
| Molecular Formula | C26H21Cl2F2N7O3 |
|---|
| Molecular Weight | 588.40 g/mol |
|---|
| Exact Mass | 587.11 |
|---|
| IUPAC Name | (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide |
|---|
| SMILES | CC[C@@H](C(=O)Nc1ccc2nn(C(F)F)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O |
|---|
| InChI | InChI=1S/C26H21Cl2F2N7O3/c1-3-20(25(39)31-16-5-6-19-14(8-16)11-37(33-19)26(29)30)35-12-22(40-2)18(10-24(35)38)17-9-15(27)4-7-21(17)36-13-23(28)32-34-36/h4-13,20,26H,3H2,1-2H3,(H,31,39)/t20-/m0/s1 |
|---|
| InChIKey | ZXSDTWYIYKNDSR-FQEVSTJZSA-N |
|---|
| XLogP | 5.75 |
|---|
| TPSA | 108.86 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 588.40 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide?
The IUPAC name of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide (CID 135206089) is (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide.
What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide?
The canonical SMILES for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide is CC[C@@H](C(=O)Nc1ccc2nn(C(F)F)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O.
What is the InChIKey of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide?
The InChIKey is ZXSDTWYIYKNDSR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21Cl2F2N7O3/c1-3-20(25(39)31-16-5-6-19-14(8-16)11-37(33-19)26(29)30)35-12-22(40-2)18(10-24(35)38)17-9-15(27)4-7-21(17)36-13-23(28)32-34-36/h4-13,20,26H,3H2,1-2H3,(H,31,39)/t20-/m0/s1.
What are the key properties of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide?
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide has a molecular weight of 588.40 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide is sourced from PubChem (CID 135206089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).