1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone

C34H37Cl2FN6O3 — CID 171815974

IUPAC1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4nccc(CNCCO)c4F)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C34H37Cl2FN6O3/c1-21(45)43-15-10-25(11-16-43)41-20-23-7-6-22(18-29(23)46-2)33-31(36)27(9-13-39-33)26-4-3-5-28(30(26)35)42-34-32(37)24(8-12-40-34)19-38-14-17-44/h3-9,12-13,18,25,38,41,44H,10-11,14-17,19-20H2,1-2H3,(H,40,42)
InChIKeyFAUSJCXWPSODPB-UHFFFAOYSA-N
MW667.61 g/mol
LogP6.19
Rot. Bonds12

About 1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone

1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 171815974) has the molecular formula C34H37Cl2FN6O3 and a molecular weight of 667.61 g/mol. Its IUPAC name is 1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
PubChem CID171815974
Molecular FormulaC34H37Cl2FN6O3
Molecular Weight667.61 g/mol
Exact Mass666.23
IUPAC Name1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4nccc(CNCCO)c4F)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C34H37Cl2FN6O3/c1-21(45)43-15-10-25(11-16-43)41-20-23-7-6-22(18-29(23)46-2)33-31(36)27(9-13-39-33)26-4-3-5-28(30(26)35)42-34-32(37)24(8-12-40-34)19-38-14-17-44/h3-9,12-13,18,25,38,41,44H,10-11,14-17,19-20H2,1-2H3,(H,40,42)
InChIKeyFAUSJCXWPSODPB-UHFFFAOYSA-N
XLogP6.19
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.61
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone (CID 171815974) is 1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone is COc1cc(-c2nccc(-c3cccc(Nc4nccc(CNCCO)c4F)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is FAUSJCXWPSODPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2FN6O3/c1-21(45)43-15-10-25(11-16-43)41-20-23-7-6-22(18-29(23)46-2)33-31(36)27(9-13-39-33)26-4-3-5-28(30(26)35)42-34-32(37)24(8-12-40-34)19-38-14-17-44/h3-9,12-13,18,25,38,41,44H,10-11,14-17,19-20H2,1-2H3,(H,40,42).
What are the key properties of 1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 667.61 g/mol, XLogP of 6.19, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-chloro-4-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 171815974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).