5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid

C24H29Cl2FN4O2 — CID 59427617

IUPAC5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC[C@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H29Cl2FN4O2/c1-2-19-15-30(23-21(26)11-17(13-28-23)24(32)33)9-10-31(19)20-5-7-29(8-6-20)14-16-3-4-18(25)12-22(16)27/h3-4,11-13,19-20H,2,5-10,14-15H2,1H3,(H,32,33)/t19-/m0/s1
InChIKeyGRZLMKNZWWIARJ-IBGZPJMESA-N
MW495.43 g/mol
LogP4.79
Rot. Bonds6

About 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 59427617) has the molecular formula C24H29Cl2FN4O2 and a molecular weight of 495.43 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID59427617
Molecular FormulaC24H29Cl2FN4O2
Molecular Weight495.43 g/mol
Exact Mass494.17
IUPAC Name5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC[C@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H29Cl2FN4O2/c1-2-19-15-30(23-21(26)11-17(13-28-23)24(32)33)9-10-31(19)20-5-7-29(8-6-20)14-16-3-4-18(25)12-22(16)27/h3-4,11-13,19-20H,2,5-10,14-15H2,1H3,(H,32,33)/t19-/m0/s1
InChIKeyGRZLMKNZWWIARJ-IBGZPJMESA-N
XLogP4.79
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 54.79
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-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 59427617) is 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid is CC[C@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is GRZLMKNZWWIARJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29Cl2FN4O2/c1-2-19-15-30(23-21(26)11-17(13-28-23)24(32)33)9-10-31(19)20-5-7-29(8-6-20)14-16-3-4-18(25)12-22(16)27/h3-4,11-13,19-20H,2,5-10,14-15H2,1H3,(H,32,33)/t19-/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 495.43 g/mol, XLogP of 4.79, 6 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-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59427617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).