methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C26H26F3N5O4 — CID 59462065

IUPACmethyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(F)c4)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C26H26F3N5O4/c1-38-24(37)26-7-4-25(5-8-26,6-9-26)14-31-23(36)20-11-19(33-21-18(29)13-32-34(20)21)22(35)30-12-15-2-3-16(27)17(28)10-15/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,30,35)(H,31,36)
InChIKeyKGEFVZIDBOQCSD-UHFFFAOYSA-N
MW529.52 g/mol
LogP3.32
Rot. Bonds7

About methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59462065) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID59462065
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Namemethyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(F)c4)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C26H26F3N5O4/c1-38-24(37)26-7-4-25(5-8-26,6-9-26)14-31-23(36)20-11-19(33-21-18(29)13-32-34(20)21)22(35)30-12-15-2-3-16(27)17(28)10-15/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,30,35)(H,31,36)
InChIKeyKGEFVZIDBOQCSD-UHFFFAOYSA-N
XLogP3.32
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59462065) is methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(F)c4)nc4c(F)cnn34)(CC1)CC2.
What is the InChIKey of methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is KGEFVZIDBOQCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-38-24(37)26-7-4-25(5-8-26,6-9-26)14-31-23(36)20-11-19(33-21-18(29)13-32-34(20)21)22(35)30-12-15-2-3-16(27)17(28)10-15/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,30,35)(H,31,36).
What are the key properties of methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 529.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59462065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).