1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid

C26H25F3N4O2 — CID 166632811

IUPAC1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-n3ccc(C(=O)O)n3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C26H25F3N4O2/c1-14-10-17-16-6-4-5-7-20(16)30-23(17)24(32(14)13-26(2,3)29)22-18(27)11-15(12-19(22)28)33-9-8-21(31-33)25(34)35/h4-9,11-12,14,24,30H,10,13H2,1-3H3,(H,34,35)/t14-,24-/m1/s1
InChIKeyKDDITTKNXMSLDP-JBEBIEQOSA-N
MW482.51 g/mol
LogP5.41
Rot. Bonds5

About 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid

1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 166632811) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid
PubChem CID166632811
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-n3ccc(C(=O)O)n3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C26H25F3N4O2/c1-14-10-17-16-6-4-5-7-20(16)30-23(17)24(32(14)13-26(2,3)29)22-18(27)11-15(12-19(22)28)33-9-8-21(31-33)25(34)35/h4-9,11-12,14,24,30H,10,13H2,1-3H3,(H,34,35)/t14-,24-/m1/s1
InChIKeyKDDITTKNXMSLDP-JBEBIEQOSA-N
XLogP5.41
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid (CID 166632811) is 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-n3ccc(C(=O)O)n3)cc2F)N1CC(C)(C)F.
What is the InChIKey of 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is KDDITTKNXMSLDP-JBEBIEQOSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c1-14-10-17-16-6-4-5-7-20(16)30-23(17)24(32(14)13-26(2,3)29)22-18(27)11-15(12-19(22)28)33-9-8-21(31-33)25(34)35/h4-9,11-12,14,24,30H,10,13H2,1-3H3,(H,34,35)/t14-,24-/m1/s1.
What are the key properties of 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid?
1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 482.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 166632811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).