6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid

C30H24FN7O2 — CID 118710532

IUPAC6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid
SMILESCn1cc([C@]2(c3cccc(C(=O)O)n3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C30H24FN7O2/c1-38-16-18(14-33-38)30(26-8-4-7-23(34-26)29(39)40)27-21(20-5-2-3-6-22(20)35-27)13-24(37-30)28-32-15-25(36-28)17-9-11-19(31)12-10-17/h2-12,14-16,24,35,37H,13H2,1H3,(H,32,36)(H,39,40)/t24-,30-/m1/s1
InChIKeySJPXJRVMKATQCT-AYWVHJORSA-N
MW533.57 g/mol
LogP4.70
Rot. Bonds5

About 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid

6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid (PubChem CID 118710532) has the molecular formula C30H24FN7O2 and a molecular weight of 533.57 g/mol. Its IUPAC name is 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid
PubChem CID118710532
Molecular FormulaC30H24FN7O2
Molecular Weight533.57 g/mol
Exact Mass533.20
IUPAC Name6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid
SMILESCn1cc([C@]2(c3cccc(C(=O)O)n3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C30H24FN7O2/c1-38-16-18(14-33-38)30(26-8-4-7-23(34-26)29(39)40)27-21(20-5-2-3-6-22(20)35-27)13-24(37-30)28-32-15-25(36-28)17-9-11-19(31)12-10-17/h2-12,14-16,24,35,37H,13H2,1H3,(H,32,36)(H,39,40)/t24-,30-/m1/s1
InChIKeySJPXJRVMKATQCT-AYWVHJORSA-N
XLogP4.70
TPSA124.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid (CID 118710532) is 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid is Cn1cc([C@]2(c3cccc(C(=O)O)n3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1.
What is the InChIKey of 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid?
The InChIKey is SJPXJRVMKATQCT-AYWVHJORSA-N. The full InChI is InChI=1S/C30H24FN7O2/c1-38-16-18(14-33-38)30(26-8-4-7-23(34-26)29(39)40)27-21(20-5-2-3-6-22(20)35-27)13-24(37-30)28-32-15-25(36-28)17-9-11-19(31)12-10-17/h2-12,14-16,24,35,37H,13H2,1H3,(H,32,36)(H,39,40)/t24-,30-/m1/s1.
What are the key properties of 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid?
6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid has a molecular weight of 533.57 g/mol, XLogP of 4.70, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118710532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).