5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen

C31H37Cl2F2N5O2 — CID 161381610

IUPAC5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen
SMILESC[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(CCOc2ccc(Cl)cc2)CC1.[H][H]
InChIInChI=1S/C31H35Cl2F2N5O2.H2/c1-21-20-39(30-27(33)17-23(19-36-30)31(41)37-18-22-2-7-28(34)29(35)16-22)12-13-40(21)25-8-10-38(11-9-25)14-15-42-26-5-3-24(32)4-6-26;/h2-7,16-17,19,21,25H,8-15,18,20H2,1H3,(H,37,41);1H/t21-;/m0./s1
InChIKeyVRUIYVODNNHCQO-BOXHHOBZSA-N
MW620.57 g/mol
LogP5.90
Rot. Bonds9

About 5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen

5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen (PubChem CID 161381610) has the molecular formula C31H37Cl2F2N5O2 and a molecular weight of 620.57 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen
PubChem CID161381610
Molecular FormulaC31H37Cl2F2N5O2
Molecular Weight620.57 g/mol
Exact Mass619.23
IUPAC Name5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen
SMILESC[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(CCOc2ccc(Cl)cc2)CC1.[H][H]
InChIInChI=1S/C31H35Cl2F2N5O2.H2/c1-21-20-39(30-27(33)17-23(19-36-30)31(41)37-18-22-2-7-28(34)29(35)16-22)12-13-40(21)25-8-10-38(11-9-25)14-15-42-26-5-3-24(32)4-6-26;/h2-7,16-17,19,21,25H,8-15,18,20H2,1H3,(H,37,41);1H/t21-;/m0./s1
InChIKeyVRUIYVODNNHCQO-BOXHHOBZSA-N
XLogP5.90
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen 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 5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen?
The IUPAC name of 5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen (CID 161381610) is 5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen?
The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen is C[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(CCOc2ccc(Cl)cc2)CC1.[H][H].
What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen?
The InChIKey is VRUIYVODNNHCQO-BOXHHOBZSA-N. The full InChI is InChI=1S/C31H35Cl2F2N5O2.H2/c1-21-20-39(30-27(33)17-23(19-36-30)31(41)37-18-22-2-7-28(34)29(35)16-22)12-13-40(21)25-8-10-38(11-9-25)14-15-42-26-5-3-24(32)4-6-26;/h2-7,16-17,19,21,25H,8-15,18,20H2,1H3,(H,37,41);1H/t21-;/m0./s1.
What are the key properties of 5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen?
5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 620.57 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 161381610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).