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

C25H32Cl2FN5O2 — CID 59427594

IUPACmethyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCC[C@H]1CN(c2ncc(C(=O)OC)c(N)c2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H32Cl2FN5O2/c1-3-18-15-32(24-22(27)23(29)20(13-30-24)25(34)35-2)10-11-33(18)19-6-8-31(9-7-19)14-16-4-5-17(26)12-21(16)28/h4-5,12-13,18-19H,3,6-11,14-15H2,1-2H3,(H2,29,30)/t18-/m0/s1
InChIKeyJNEKKSQHRAABRH-SFHVURJKSA-N
MW524.47 g/mol
LogP4.46
Rot. Bonds6

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

methyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59427594) has the molecular formula C25H32Cl2FN5O2 and a molecular weight of 524.47 g/mol. Its IUPAC name is methyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
PubChem CID59427594
Molecular FormulaC25H32Cl2FN5O2
Molecular Weight524.47 g/mol
Exact Mass523.19
IUPAC Namemethyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCC[C@H]1CN(c2ncc(C(=O)OC)c(N)c2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H32Cl2FN5O2/c1-3-18-15-32(24-22(27)23(29)20(13-30-24)25(34)35-2)10-11-33(18)19-6-8-31(9-7-19)14-16-4-5-17(26)12-21(16)28/h4-5,12-13,18-19H,3,6-11,14-15H2,1-2H3,(H2,29,30)/t18-/m0/s1
InChIKeyJNEKKSQHRAABRH-SFHVURJKSA-N
XLogP4.46
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate (CID 59427594) is methyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate is CC[C@H]1CN(c2ncc(C(=O)OC)c(N)c2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of methyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is JNEKKSQHRAABRH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32Cl2FN5O2/c1-3-18-15-32(24-22(27)23(29)20(13-30-24)25(34)35-2)10-11-33(18)19-6-8-31(9-7-19)14-16-4-5-17(26)12-21(16)28/h4-5,12-13,18-19H,3,6-11,14-15H2,1-2H3,(H2,29,30)/t18-/m0/s1.
What are the key properties of methyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
methyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 524.47 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59427594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).