5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

C27H29Cl2FN6O2 — CID 58657785

IUPAC5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C27H29Cl2FN6O2/c1-16-5-3-4-8-36(16)27-32-23(18-6-7-22(30)20(28)11-18)13-24(33-27)35-10-9-34(15-17(35)2)25-21(29)12-19(14-31-25)26(37)38/h6-7,11-14,16-17H,3-5,8-10,15H2,1-2H3,(H,37,38)/t16-,17+/m0/s1
InChIKeyRCKDVHYNMYNABB-DLBZAZTESA-N
MW559.47 g/mol
LogP5.78
Rot. Bonds5

About 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 58657785) has the molecular formula C27H29Cl2FN6O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID58657785
Molecular FormulaC27H29Cl2FN6O2
Molecular Weight559.47 g/mol
Exact Mass558.17
IUPAC Name5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C27H29Cl2FN6O2/c1-16-5-3-4-8-36(16)27-32-23(18-6-7-22(30)20(28)11-18)13-24(33-27)35-10-9-34(15-17(35)2)25-21(29)12-19(14-31-25)26(37)38/h6-7,11-14,16-17H,3-5,8-10,15H2,1-2H3,(H,37,38)/t16-,17+/m0/s1
InChIKeyRCKDVHYNMYNABB-DLBZAZTESA-N
XLogP5.78
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 58657785) is 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is C[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCC[C@@H]2C)n1.
What is the InChIKey of 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is RCKDVHYNMYNABB-DLBZAZTESA-N. The full InChI is InChI=1S/C27H29Cl2FN6O2/c1-16-5-3-4-8-36(16)27-32-23(18-6-7-22(30)20(28)11-18)13-24(33-27)35-10-9-34(15-17(35)2)25-21(29)12-19(14-31-25)26(37)38/h6-7,11-14,16-17H,3-5,8-10,15H2,1-2H3,(H,37,38)/t16-,17+/m0/s1.
What are the key properties of 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 559.47 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58657785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).