5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide

C24H30Cl2FN5O — CID 53318513

IUPAC5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(F)cc4Cl)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C24H30Cl2FN5O/c1-16-14-31(23-22(26)11-18(13-29-23)24(33)28-2)9-10-32(16)20-5-7-30(8-6-20)15-17-3-4-19(27)12-21(17)25/h3-4,11-13,16,20H,5-10,14-15H2,1-2H3,(H,28,33)/t16-/m0/s1
InChIKeyKOZSBJWFYXGPEC-INIZCTEOSA-N
MW494.44 g/mol
LogP4.06
Rot. Bonds5

About 5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide

5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide (PubChem CID 53318513) has the molecular formula C24H30Cl2FN5O and a molecular weight of 494.44 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide
PubChem CID53318513
Molecular FormulaC24H30Cl2FN5O
Molecular Weight494.44 g/mol
Exact Mass493.18
IUPAC Name5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(F)cc4Cl)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C24H30Cl2FN5O/c1-16-14-31(23-22(26)11-18(13-29-23)24(33)28-2)9-10-32(16)20-5-7-30(8-6-20)15-17-3-4-19(27)12-21(17)25/h3-4,11-13,16,20H,5-10,14-15H2,1-2H3,(H,28,33)/t16-/m0/s1
InChIKeyKOZSBJWFYXGPEC-INIZCTEOSA-N
XLogP4.06
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide (CID 53318513) is 5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(F)cc4Cl)CC3)[C@@H](C)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is KOZSBJWFYXGPEC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30Cl2FN5O/c1-16-14-31(23-22(26)11-18(13-29-23)24(33)28-2)9-10-32(16)20-5-7-30(8-6-20)15-17-3-4-19(27)12-21(17)25/h3-4,11-13,16,20H,5-10,14-15H2,1-2H3,(H,28,33)/t16-/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide?
5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 494.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 53318513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).