6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid

C29H34FN5O2 — CID 59168265

IUPAC6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(-c2cc(N3CCN(c4ncc(C(=O)O)cc4C)C[C@H]3C)cc(N3CCC[C@H]3C)n2)ccc1F
InChIInChI=1S/C29H34FN5O2/c1-18-12-22(7-8-25(18)30)26-14-24(15-27(32-26)35-9-5-6-20(35)3)34-11-10-33(17-21(34)4)28-19(2)13-23(16-31-28)29(36)37/h7-8,12-16,20-21H,5-6,9-11,17H2,1-4H3,(H,36,37)/t20-,21-/m1/s1
InChIKeyRUCABKSGKGLDPM-NHCUHLMSSA-N
MW503.62 g/mol
LogP5.30
Rot. Bonds5

About 6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid

6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (PubChem CID 59168265) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 g/mol. Its IUPAC name is 6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID59168265
Molecular FormulaC29H34FN5O2
Molecular Weight503.62 g/mol
Exact Mass503.27
IUPAC Name6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(-c2cc(N3CCN(c4ncc(C(=O)O)cc4C)C[C@H]3C)cc(N3CCC[C@H]3C)n2)ccc1F
InChIInChI=1S/C29H34FN5O2/c1-18-12-22(7-8-25(18)30)26-14-24(15-27(32-26)35-9-5-6-20(35)3)34-11-10-33(17-21(34)4)28-19(2)13-23(16-31-28)29(36)37/h7-8,12-16,20-21H,5-6,9-11,17H2,1-4H3,(H,36,37)/t20-,21-/m1/s1
InChIKeyRUCABKSGKGLDPM-NHCUHLMSSA-N
XLogP5.30
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (CID 59168265) is 6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is Cc1cc(-c2cc(N3CCN(c4ncc(C(=O)O)cc4C)C[C@H]3C)cc(N3CCC[C@H]3C)n2)ccc1F.
What is the InChIKey of 6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The InChIKey is RUCABKSGKGLDPM-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H34FN5O2/c1-18-12-22(7-8-25(18)30)26-14-24(15-27(32-26)35-9-5-6-20(35)3)34-11-10-33(17-21(34)4)28-19(2)13-23(16-31-28)29(36)37/h7-8,12-16,20-21H,5-6,9-11,17H2,1-4H3,(H,36,37)/t20-,21-/m1/s1.
What are the key properties of 6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid has a molecular weight of 503.62 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 59168265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).