(1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid

C28H25FN6O2 — CID 171600018

IUPAC(1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid
SMILESCc1cccc2c(-c3cc(F)cc4nn(C)cc34)nn(-c3ccc(N4C[C@H]5C[C@@H]4C[C@@H]5C(=O)O)nc3)c12
InChIInChI=1S/C28H25FN6O2/c1-15-4-3-5-20-26(22-9-17(29)10-24-23(22)14-33(2)31-24)32-35(27(15)20)18-6-7-25(30-12-18)34-13-16-8-19(34)11-21(16)28(36)37/h3-7,9-10,12,14,16,19,21H,8,11,13H2,1-2H3,(H,36,37)/t16-,19-,21+/m1/s1
InChIKeyZKLZNHIIULRURA-BSIFCXSSSA-N
MW496.55 g/mol
LogP4.72
Rot. Bonds4

About (1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid

(1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid (PubChem CID 171600018) has the molecular formula C28H25FN6O2 and a molecular weight of 496.55 g/mol. Its IUPAC name is (1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid
PubChem CID171600018
Molecular FormulaC28H25FN6O2
Molecular Weight496.55 g/mol
Exact Mass496.20
IUPAC Name(1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid
SMILESCc1cccc2c(-c3cc(F)cc4nn(C)cc34)nn(-c3ccc(N4C[C@H]5C[C@@H]4C[C@@H]5C(=O)O)nc3)c12
InChIInChI=1S/C28H25FN6O2/c1-15-4-3-5-20-26(22-9-17(29)10-24-23(22)14-33(2)31-24)32-35(27(15)20)18-6-7-25(30-12-18)34-13-16-8-19(34)11-21(16)28(36)37/h3-7,9-10,12,14,16,19,21H,8,11,13H2,1-2H3,(H,36,37)/t16-,19-,21+/m1/s1
InChIKeyZKLZNHIIULRURA-BSIFCXSSSA-N
XLogP4.72
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The IUPAC name of (1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid (CID 171600018) is (1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid.
What is the SMILES notation for (1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The canonical SMILES for (1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid is Cc1cccc2c(-c3cc(F)cc4nn(C)cc34)nn(-c3ccc(N4C[C@H]5C[C@@H]4C[C@@H]5C(=O)O)nc3)c12.
What is the InChIKey of (1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The InChIKey is ZKLZNHIIULRURA-BSIFCXSSSA-N. The full InChI is InChI=1S/C28H25FN6O2/c1-15-4-3-5-20-26(22-9-17(29)10-24-23(22)14-33(2)31-24)32-35(27(15)20)18-6-7-25(30-12-18)34-13-16-8-19(34)11-21(16)28(36)37/h3-7,9-10,12,14,16,19,21H,8,11,13H2,1-2H3,(H,36,37)/t16-,19-,21+/m1/s1.
What are the key properties of (1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid?
(1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid has a molecular weight of 496.55 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid is sourced from PubChem (CID 171600018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).