4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one

C38H40Cl2F2N6O4 — CID 170697042

IUPAC4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC5CCN(C)C(=O)C5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCN(C)C(=O)C1
InChIInChI=1S/C38H40Cl2F2N6O4/c1-47-15-12-25(18-32(47)49)44-20-23-8-7-22(17-31(23)52-38(41)42)36-35(40)28(11-14-43-36)27-5-4-6-29(34(27)39)30-10-9-24(37(46-30)51-3)21-45-26-13-16-48(2)33(50)19-26/h4-11,14,17,25-26,38,44-45H,12-13,15-16,18-21H2,1-3H3
InChIKeyCSHQRFPXVDKVDL-UHFFFAOYSA-N
MW753.68 g/mol
LogP6.82
Rot. Bonds12

About 4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one

4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one (PubChem CID 170697042) has the molecular formula C38H40Cl2F2N6O4 and a molecular weight of 753.68 g/mol. Its IUPAC name is 4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one
PubChem CID170697042
Molecular FormulaC38H40Cl2F2N6O4
Molecular Weight753.68 g/mol
Exact Mass752.25
IUPAC Name4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC5CCN(C)C(=O)C5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCN(C)C(=O)C1
InChIInChI=1S/C38H40Cl2F2N6O4/c1-47-15-12-25(18-32(47)49)44-20-23-8-7-22(17-31(23)52-38(41)42)36-35(40)28(11-14-43-36)27-5-4-6-29(34(27)39)30-10-9-24(37(46-30)51-3)21-45-26-13-16-48(2)33(50)19-26/h4-11,14,17,25-26,38,44-45H,12-13,15-16,18-21H2,1-3H3
InChIKeyCSHQRFPXVDKVDL-UHFFFAOYSA-N
XLogP6.82
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.68
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one 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 4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one?
The IUPAC name of 4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one (CID 170697042) is 4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one.
What is the SMILES notation for 4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one?
The canonical SMILES for 4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one is COc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC5CCN(C)C(=O)C5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCN(C)C(=O)C1.
What is the InChIKey of 4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one?
The InChIKey is CSHQRFPXVDKVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40Cl2F2N6O4/c1-47-15-12-25(18-32(47)49)44-20-23-8-7-22(17-31(23)52-38(41)42)36-35(40)28(11-14-43-36)27-5-4-6-29(34(27)39)30-10-9-24(37(46-30)51-3)21-45-26-13-16-48(2)33(50)19-26/h4-11,14,17,25-26,38,44-45H,12-13,15-16,18-21H2,1-3H3.
What are the key properties of 4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one?
4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one has a molecular weight of 753.68 g/mol, XLogP of 6.82, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]-1-methylpiperidin-2-one is sourced from PubChem (CID 170697042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).