(6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

C27H31F2N3O4 — CID 155341519

About (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

(6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 155341519) has the molecular formula C27H31F2N3O4 and a molecular weight of 499.56 g/mol. Its IUPAC name is (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
• PubChem CID: 155341519
• Molecular Formula: C27H31F2N3O4
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.23
• IUPAC Name: (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
• SMILES: C[C@@H]1Cc2[nH]nc(C(F)(F)C(CCCOCc3ccccc3)OCc3ccccc3)c2CN1C(=O)O
• InChI: InChI=1S/C27H31F2N3O4/c1-19-15-23-22(16-32(19)26(33)34)25(31-30-23)27(28,29)24(36-18-21-11-6-3-7-12-21)13-8-14-35-17-20-9-4-2-5-10-20/h2-7,9-12,19,24H,8,13-18H2,1H3,(H,30,31)(H,33,34)/t19-,24?/m1/s1
• InChIKey: KBGHYSZLJIGYIT-PHSANKKPSA-N
• XLogP: 5.51
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

The IUPAC name of (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 155341519) is (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

What is the SMILES notation for (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

The canonical SMILES for (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is C[C@@H]1Cc2[nH]nc(C(F)(F)C(CCCOCc3ccccc3)OCc3ccccc3)c2CN1C(=O)O.

What is the InChIKey of (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

The InChIKey is KBGHYSZLJIGYIT-PHSANKKPSA-N. The full InChI is InChI=1S/C27H31F2N3O4/c1-19-15-23-22(16-32(19)26(33)34)25(31-30-23)27(28,29)24(36-18-21-11-6-3-7-12-21)13-8-14-35-17-20-9-4-2-5-10-20/h2-7,9-12,19,24H,8,13-18H2,1H3,(H,30,31)(H,33,34)/t19-,24?/m1/s1.

What are the key properties of (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

(6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 499.56 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 155341519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).