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

C28H31ClFN5O2 — CID 59168254

IUPAC6-[(3R)-4-[2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCC[C@H]3C)c2)[C@H](C)C1
InChIInChI=1S/C28H31ClFN5O2/c1-17-11-21(28(36)37)15-31-27(17)33-9-10-34(19(3)16-33)22-13-25(20-6-7-24(30)23(29)12-20)32-26(14-22)35-8-4-5-18(35)2/h6-7,11-15,18-19H,4-5,8-10,16H2,1-3H3,(H,36,37)/t18-,19-/m1/s1
InChIKeyMRLYWAVGOAHNJD-RTBURBONSA-N
MW524.04 g/mol
LogP5.65
Rot. Bonds5

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

6-[(3R)-4-[2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (PubChem CID 59168254) has the molecular formula C28H31ClFN5O2 and a molecular weight of 524.04 g/mol. Its IUPAC name is 6-[(3R)-4-[2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-4-[2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID59168254
Molecular FormulaC28H31ClFN5O2
Molecular Weight524.04 g/mol
Exact Mass523.22
IUPAC Name6-[(3R)-4-[2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCC[C@H]3C)c2)[C@H](C)C1
InChIInChI=1S/C28H31ClFN5O2/c1-17-11-21(28(36)37)15-31-27(17)33-9-10-34(19(3)16-33)22-13-25(20-6-7-24(30)23(29)12-20)32-26(14-22)35-8-4-5-18(35)2/h6-7,11-15,18-19H,4-5,8-10,16H2,1-3H3,(H,36,37)/t18-,19-/m1/s1
InChIKeyMRLYWAVGOAHNJD-RTBURBONSA-N
XLogP5.65
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3R)-4-[2-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (CID 59168254) is 6-[(3R)-4-[2-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is Cc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCC[C@H]3C)c2)[C@H](C)C1.
What is the InChIKey of 6-[(3R)-4-[2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The InChIKey is MRLYWAVGOAHNJD-RTBURBONSA-N. The full InChI is InChI=1S/C28H31ClFN5O2/c1-17-11-21(28(36)37)15-31-27(17)33-9-10-34(19(3)16-33)22-13-25(20-6-7-24(30)23(29)12-20)32-26(14-22)35-8-4-5-18(35)2/h6-7,11-15,18-19H,4-5,8-10,16H2,1-3H3,(H,36,37)/t18-,19-/m1/s1.
What are the key properties of 6-[(3R)-4-[2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
6-[(3R)-4-[2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid has a molecular weight of 524.04 g/mol, XLogP of 5.65, 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-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 59168254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).