2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol

C40H48Cl2F2N6O4 — CID 170697822

IUPAC2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC5CCN(CCO)CC5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCN(CCO)CC1
InChIInChI=1S/C40H48Cl2F2N6O4/c1-53-39-28(25-47-30-12-17-50(18-13-30)20-22-52)7-8-34(48-39)33-4-2-3-31(36(33)41)32-9-14-45-38(37(32)42)26-5-6-27(35(23-26)54-40(43)44)24-46-29-10-15-49(16-11-29)19-21-51/h2-9,14,23,29-30,40,46-47,51-52H,10-13,15-22,24-25H2,1H3
InChIKeyAUZDESZSWXVFRD-UHFFFAOYSA-N
MW785.76 g/mol
LogP6.49
Rot. Bonds16

About 2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol

2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol (PubChem CID 170697822) has the molecular formula C40H48Cl2F2N6O4 and a molecular weight of 785.76 g/mol. Its IUPAC name is 2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol
PubChem CID170697822
Molecular FormulaC40H48Cl2F2N6O4
Molecular Weight785.76 g/mol
Exact Mass784.31
IUPAC Name2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC5CCN(CCO)CC5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCN(CCO)CC1
InChIInChI=1S/C40H48Cl2F2N6O4/c1-53-39-28(25-47-30-12-17-50(18-13-30)20-22-52)7-8-34(48-39)33-4-2-3-31(36(33)41)32-9-14-45-38(37(32)42)26-5-6-27(35(23-26)54-40(43)44)24-46-29-10-15-49(16-11-29)19-21-51/h2-9,14,23,29-30,40,46-47,51-52H,10-13,15-22,24-25H2,1H3
InChIKeyAUZDESZSWXVFRD-UHFFFAOYSA-N
XLogP6.49
TPSA115.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.76
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol (CID 170697822) is 2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol is COc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC5CCN(CCO)CC5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol?
The InChIKey is AUZDESZSWXVFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48Cl2F2N6O4/c1-53-39-28(25-47-30-12-17-50(18-13-30)20-22-52)7-8-34(48-39)33-4-2-3-31(36(33)41)32-9-14-45-38(37(32)42)26-5-6-27(35(23-26)54-40(43)44)24-46-29-10-15-49(16-11-29)19-21-51/h2-9,14,23,29-30,40,46-47,51-52H,10-13,15-22,24-25H2,1H3.
What are the key properties of 2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol?
2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol has a molecular weight of 785.76 g/mol, XLogP of 6.49, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-chloro-4-[2-chloro-3-[5-[[[1-(2-hydroxyethyl)piperidin-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]piperidin-1-yl]ethanol is sourced from PubChem (CID 170697822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).