4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C26H27F2N5O4 — CID 59460739

IUPAC4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3ncc(F)c3n2)ccc1F
InChIInChI=1S/C26H27F2N5O4/c1-15-10-16(2-3-17(15)27)12-29-22(34)19-11-20(33-21(32-19)18(28)13-31-33)23(35)30-14-25-4-7-26(8-5-25,9-6-25)24(36)37/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,29,34)(H,30,35)(H,36,37)
InChIKeyAPGYVZBIZKLJFS-UHFFFAOYSA-N
MW511.53 g/mol
LogP3.40
Rot. Bonds7

About 4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 59460739) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is 4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID59460739
Molecular FormulaC26H27F2N5O4
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Name4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3ncc(F)c3n2)ccc1F
InChIInChI=1S/C26H27F2N5O4/c1-15-10-16(2-3-17(15)27)12-29-22(34)19-11-20(33-21(32-19)18(28)13-31-33)23(35)30-14-25-4-7-26(8-5-25,9-6-25)24(36)37/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,29,34)(H,30,35)(H,36,37)
InChIKeyAPGYVZBIZKLJFS-UHFFFAOYSA-N
XLogP3.40
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 59460739) is 4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3ncc(F)c3n2)ccc1F.
What is the InChIKey of 4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is APGYVZBIZKLJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-15-10-16(2-3-17(15)27)12-29-22(34)19-11-20(33-21(32-19)18(28)13-31-33)23(35)30-14-25-4-7-26(8-5-25,9-6-25)24(36)37/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,29,34)(H,30,35)(H,36,37).
What are the key properties of 4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 511.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 59460739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).