3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine

C27H31F2N5O5 — CID 159289475

About 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine

3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine (PubChem CID 159289475) has the molecular formula C27H31F2N5O5 and a molecular weight of 543.57 g/mol. Its IUPAC name is 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine.

Molecular Properties

• Compound Name: 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine
• PubChem CID: 159289475
• Molecular Formula: C27H31F2N5O5
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.23
• IUPAC Name: 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine
• SMILES: COC(=O)C12CCC(CNC(=O)c3cc(C(=O)O)nc4c(F)cnn34)(CC1)CC2.Cc1cc(CN)ccc1F
• InChI: InChI=1S/C19H21FN4O5.C8H10FN/c1-29-17(28)19-5-2-18(3-6-19,4-7-19)10-21-15(25)13-8-12(16(26)27)23-14-11(20)9-22-24(13)14;1-6-4-7(5-10)2-3-8(6)9/h8-9H,2-7,10H2,1H3,(H,21,25)(H,26,27);2-4H,5,10H2,1H3
• InChIKey: KZXUDMIBJPMVGX-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 148.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine?

The IUPAC name of 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine (CID 159289475) is 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine.

What is the SMILES notation for 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine?

The canonical SMILES for 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine is COC(=O)C12CCC(CNC(=O)c3cc(C(=O)O)nc4c(F)cnn34)(CC1)CC2.Cc1cc(CN)ccc1F.

What is the InChIKey of 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine?

The InChIKey is KZXUDMIBJPMVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5.C8H10FN/c1-29-17(28)19-5-2-18(3-6-19,4-7-19)10-21-15(25)13-8-12(16(26)27)23-14-11(20)9-22-24(13)14;1-6-4-7(5-10)2-3-8(6)9/h8-9H,2-7,10H2,1H3,(H,21,25)(H,26,27);2-4H,5,10H2,1H3.

What are the key properties of 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine?

3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine has a molecular weight of 543.57 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine is sourced from PubChem (CID 159289475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).