methyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate

C30H33F2N3O4 — CID 121434541

IUPACmethyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(CNC(=O)c4c(C)nn5c(OCc6c(F)cccc6F)cc(C)cc45)(C3)C1)C2
InChIInChI=1S/C30H33F2N3O4/c1-17-7-24-26(18(2)34-35(24)25(8-17)39-14-21-22(31)5-4-6-23(21)32)27(36)33-16-29-10-19-9-20(11-29)13-30(12-19,15-29)28(37)38-3/h4-8,19-20H,9-16H2,1-3H3,(H,33,36)
InChIKeyFQBDXCSEXFLVHY-UHFFFAOYSA-N
MW537.61 g/mol
LogP5.30
Rot. Bonds7

About methyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate

methyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate (PubChem CID 121434541) has the molecular formula C30H33F2N3O4 and a molecular weight of 537.61 g/mol. Its IUPAC name is methyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate
PubChem CID121434541
Molecular FormulaC30H33F2N3O4
Molecular Weight537.61 g/mol
Exact Mass537.24
IUPAC Namemethyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(CNC(=O)c4c(C)nn5c(OCc6c(F)cccc6F)cc(C)cc45)(C3)C1)C2
InChIInChI=1S/C30H33F2N3O4/c1-17-7-24-26(18(2)34-35(24)25(8-17)39-14-21-22(31)5-4-6-23(21)32)27(36)33-16-29-10-19-9-20(11-29)13-30(12-19,15-29)28(37)38-3/h4-8,19-20H,9-16H2,1-3H3,(H,33,36)
InChIKeyFQBDXCSEXFLVHY-UHFFFAOYSA-N
XLogP5.30
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate?
The IUPAC name of methyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate (CID 121434541) is methyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate?
The canonical SMILES for methyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate is COC(=O)C12CC3CC(CC(CNC(=O)c4c(C)nn5c(OCc6c(F)cccc6F)cc(C)cc45)(C3)C1)C2.
What is the InChIKey of methyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate?
The InChIKey is FQBDXCSEXFLVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O4/c1-17-7-24-26(18(2)34-35(24)25(8-17)39-14-21-22(31)5-4-6-23(21)32)27(36)33-16-29-10-19-9-20(11-29)13-30(12-19,15-29)28(37)38-3/h4-8,19-20H,9-16H2,1-3H3,(H,33,36).
What are the key properties of methyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate?
methyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate has a molecular weight of 537.61 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]adamantane-1-carboxylate is sourced from PubChem (CID 121434541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).