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-carboxamide

C27H30Cl2FN7O — CID 59168289

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-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(N)=O)cc2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C27H30Cl2FN7O/c1-16-5-3-4-8-37(16)27-33-23(18-6-7-22(30)20(28)11-18)13-24(34-27)36-10-9-35(15-17(36)2)26-21(29)12-19(14-32-26)25(31)38/h6-7,11-14,16-17H,3-5,8-10,15H2,1-2H3,(H2,31,38)/t16-,17+/m0/s1
InChIKeyZKQMXMDMYSFFND-DLBZAZTESA-N
MW558.49 g/mol
LogP5.18
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-carboxamide

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-carboxamide (PubChem CID 59168289) has the molecular formula C27H30Cl2FN7O and a molecular weight of 558.49 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-carboxamide.

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-carboxamide
PubChem CID59168289
Molecular FormulaC27H30Cl2FN7O
Molecular Weight558.49 g/mol
Exact Mass557.19
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-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(N)=O)cc2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C27H30Cl2FN7O/c1-16-5-3-4-8-37(16)27-33-23(18-6-7-22(30)20(28)11-18)13-24(34-27)36-10-9-35(15-17(36)2)26-21(29)12-19(14-32-26)25(31)38/h6-7,11-14,16-17H,3-5,8-10,15H2,1-2H3,(H2,31,38)/t16-,17+/m0/s1
InChIKeyZKQMXMDMYSFFND-DLBZAZTESA-N
XLogP5.18
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 55.18
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-carboxamide 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-carboxamide?
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-carboxamide (CID 59168289) 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-carboxamide.
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-carboxamide?
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-carboxamide is C[C@@H]1CN(c2ncc(C(N)=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-carboxamide?
The InChIKey is ZKQMXMDMYSFFND-DLBZAZTESA-N. The full InChI is InChI=1S/C27H30Cl2FN7O/c1-16-5-3-4-8-37(16)27-33-23(18-6-7-22(30)20(28)11-18)13-24(34-27)36-10-9-35(15-17(36)2)26-21(29)12-19(14-32-26)25(31)38/h6-7,11-14,16-17H,3-5,8-10,15H2,1-2H3,(H2,31,38)/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-carboxamide?
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-carboxamide has a molecular weight of 558.49 g/mol, XLogP of 5.18, 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-carboxamide is sourced from PubChem (CID 59168289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).