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

C20H25F2N3O4 — CID 155343799

IUPAC(6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCOCc3ccccc3)c2CN1C(=O)O
InChIInChI=1S/C20H25F2N3O4/c1-13-10-16-15(11-25(13)19(27)28)18(24-23-16)20(21,22)17(26)8-5-9-29-12-14-6-3-2-4-7-14/h2-4,6-7,13,17,26H,5,8-12H2,1H3,(H,23,24)(H,27,28)/t13-,17?/m1/s1
InChIKeySOMRZLDRMCJAIL-FWJOYPJLSA-N
MW409.43 g/mol
LogP3.28
Rot. Bonds8

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

(6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 155343799) has the molecular formula C20H25F2N3O4 and a molecular weight of 409.43 g/mol. Its IUPAC name is (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID155343799
Molecular FormulaC20H25F2N3O4
Molecular Weight409.43 g/mol
Exact Mass409.18
IUPAC Name(6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCOCc3ccccc3)c2CN1C(=O)O
InChIInChI=1S/C20H25F2N3O4/c1-13-10-16-15(11-25(13)19(27)28)18(24-23-16)20(21,22)17(26)8-5-9-29-12-14-6-3-2-4-7-14/h2-4,6-7,13,17,26H,5,8-12H2,1H3,(H,23,24)(H,27,28)/t13-,17?/m1/s1
InChIKeySOMRZLDRMCJAIL-FWJOYPJLSA-N
XLogP3.28
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid with MolForge

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Related Compounds

4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 67403914
3-{(Tert-butoxycarbonyl)(tetrahydro-2H-pyran-4-yl)amino}methyl-5-(3,5-difluorophenyl)-4-methoxymethyl-1H-pyrazole
CID 68684475
Benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 141050549
(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
Benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341548
Benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727964
tert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727993
Benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727995
tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155731870
Tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 163508481
(2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine
CID 54674442
3-[[(2R,3R)-2-(3-fluorophenyl)-3-methylmorpholin-4-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 136585619

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 155343799) is (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-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-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-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(O)CCCOCc3ccccc3)c2CN1C(=O)O.
What is the InChIKey of (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is SOMRZLDRMCJAIL-FWJOYPJLSA-N. The full InChI is InChI=1S/C20H25F2N3O4/c1-13-10-16-15(11-25(13)19(27)28)18(24-23-16)20(21,22)17(26)8-5-9-29-12-14-6-3-2-4-7-14/h2-4,6-7,13,17,26H,5,8-12H2,1H3,(H,23,24)(H,27,28)/t13-,17?/m1/s1.
What are the key properties of (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
(6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 409.43 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 155343799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).