N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide
C41H44FN5O7 — CID 129280636
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(NC(=O)C4=CC(C5=NC=C(C)C(=O)C5)=CN(CC5CCOCC5)C4)cc3F)c2)ccc1OC[C@H]1COCCO1
InChIInChI=1S/C41H44FN5O7/c1-25-18-44-36(17-37(25)48)29-13-30(22-47(21-29)20-26-7-9-51-10-8-26)41(49)46-31-4-5-33(35(42)16-31)34-14-28(19-45-40(34)43)27-3-6-38(39(15-27)50-2)54-24-32-23-52-11-12-53-32/h3-6,13-16,18-19,21,26,32H,7-12,17,20,22-24H2,1-2H3,(H2,43,45)(H,46,49)/t32-/m1/s1
InChIKeyFNFWWEXSEMGOSG-JGCGQSQUSA-N
MW737.83 g/mol
LogP5.75
Rot. Bonds11
About N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide
N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide (PubChem CID 129280636) has the molecular formula C41H44FN5O7 and a molecular weight of 737.83 g/mol. Its IUPAC name is N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide |
|---|---|
| PubChem CID | 129280636 |
| Molecular Formula | C41H44FN5O7 |
| Molecular Weight | 737.83 g/mol |
| Exact Mass | 737.32 |
| IUPAC Name | N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide |
| SMILES | COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)C4=CC(C5=NC=C(C)C(=O)C5)=CN(CC5CCOCC5)C4)cc3F)c2)ccc1OC[C@H]1COCCO1 |
| InChI | InChI=1S/C41H44FN5O7/c1-25-18-44-36(17-37(25)48)29-13-30(22-47(21-29)20-26-7-9-51-10-8-26)41(49)46-31-4-5-33(35(42)16-31)34-14-28(19-45-40(34)43)27-3-6-38(39(15-27)50-2)54-24-32-23-52-11-12-53-32/h3-6,13-16,18-19,21,26,32H,7-12,17,20,22-24H2,1-2H3,(H2,43,45)(H,46,49)/t32-/m1/s1 |
| InChIKey | FNFWWEXSEMGOSG-JGCGQSQUSA-N |
| XLogP | 5.75 |
| TPSA | 146.83 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 54 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 737.83 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide?
The IUPAC name of N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide (CID 129280636) is N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide is COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)C4=CC(C5=NC=C(C)C(=O)C5)=CN(CC5CCOCC5)C4)cc3F)c2)ccc1OC[C@H]1COCCO1.
What is the InChIKey of N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide?
The InChIKey is FNFWWEXSEMGOSG-JGCGQSQUSA-N. The full InChI is InChI=1S/C41H44FN5O7/c1-25-18-44-36(17-37(25)48)29-13-30(22-47(21-29)20-26-7-9-51-10-8-26)41(49)46-31-4-5-33(35(42)16-31)34-14-28(19-45-40(34)43)27-3-6-38(39(15-27)50-2)54-24-32-23-52-11-12-53-32/h3-6,13-16,18-19,21,26,32H,7-12,17,20,22-24H2,1-2H3,(H2,43,45)(H,46,49)/t32-/m1/s1.
What are the key properties of N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide?
N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide has a molecular weight of 737.83 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide is sourced from PubChem (CID 129280636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 129280636 — identifiers, structure, computed properties (public domain)
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