N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine

C40H46Cl2F4N6O2 — CID 170696895

IUPACN-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(CC(F)F)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(CC(F)F)CC1
InChIInChI=1S/C40H46Cl2F4N6O2/c1-53-34-20-25(6-7-26(34)21-48-28-11-16-51(17-12-28)23-35(43)44)39-38(42)31(10-15-47-39)30-4-3-5-32(37(30)41)33-9-8-27(40(50-33)54-2)22-49-29-13-18-52(19-14-29)24-36(45)46/h3-10,15,20,28-29,35-36,48-49H,11-14,16-19,21-24H2,1-2H3
InChIKeyFUIADUGPGFBKMM-UHFFFAOYSA-N
MW789.75 g/mol
LogP8.44
Rot. Bonds15

About N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine

N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine (PubChem CID 170696895) has the molecular formula C40H46Cl2F4N6O2 and a molecular weight of 789.75 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine
PubChem CID170696895
Molecular FormulaC40H46Cl2F4N6O2
Molecular Weight789.75 g/mol
Exact Mass788.30
IUPAC NameN-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(CC(F)F)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(CC(F)F)CC1
InChIInChI=1S/C40H46Cl2F4N6O2/c1-53-34-20-25(6-7-26(34)21-48-28-11-16-51(17-12-28)23-35(43)44)39-38(42)31(10-15-47-39)30-4-3-5-32(37(30)41)33-9-8-27(40(50-33)54-2)22-49-29-13-18-52(19-14-29)24-36(45)46/h3-10,15,20,28-29,35-36,48-49H,11-14,16-19,21-24H2,1-2H3
InChIKeyFUIADUGPGFBKMM-UHFFFAOYSA-N
XLogP8.44
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.75
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine 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 N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine?
The IUPAC name of N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine (CID 170696895) is N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine.
What is the SMILES notation for N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine?
The canonical SMILES for N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(CC(F)F)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(CC(F)F)CC1.
What is the InChIKey of N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine?
The InChIKey is FUIADUGPGFBKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46Cl2F4N6O2/c1-53-34-20-25(6-7-26(34)21-48-28-11-16-51(17-12-28)23-35(43)44)39-38(42)31(10-15-47-39)30-4-3-5-32(37(30)41)33-9-8-27(40(50-33)54-2)22-49-29-13-18-52(19-14-29)24-36(45)46/h3-10,15,20,28-29,35-36,48-49H,11-14,16-19,21-24H2,1-2H3.
What are the key properties of N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine?
N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine has a molecular weight of 789.75 g/mol, XLogP of 8.44, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2-difluoroethyl)piperidin-4-amine is sourced from PubChem (CID 170696895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).