N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine

C25H35F2N5O2 — CID 139297263

IUPACN-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine
SMILESCc1ccnc(OC2CCN(CC(F)(F)N(C)c3ccnc(OC4CCN(C)CC4)c3)CC2)c1
InChIInChI=1S/C25H35F2N5O2/c1-19-4-10-28-23(16-19)33-22-8-14-32(15-9-22)18-25(26,27)31(3)20-5-11-29-24(17-20)34-21-6-12-30(2)13-7-21/h4-5,10-11,16-17,21-22H,6-9,12-15,18H2,1-3H3
InChIKeyXLOAKWOCWONJQC-UHFFFAOYSA-N
MW475.58 g/mol
LogP3.83
Rot. Bonds8

About N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine

N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine (PubChem CID 139297263) has the molecular formula C25H35F2N5O2 and a molecular weight of 475.58 g/mol. Its IUPAC name is N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine.

Molecular Properties

Compound NameN-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine
PubChem CID139297263
Molecular FormulaC25H35F2N5O2
Molecular Weight475.58 g/mol
Exact Mass475.28
IUPAC NameN-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine
SMILESCc1ccnc(OC2CCN(CC(F)(F)N(C)c3ccnc(OC4CCN(C)CC4)c3)CC2)c1
InChIInChI=1S/C25H35F2N5O2/c1-19-4-10-28-23(16-19)33-22-8-14-32(15-9-22)18-25(26,27)31(3)20-5-11-29-24(17-20)34-21-6-12-30(2)13-7-21/h4-5,10-11,16-17,21-22H,6-9,12-15,18H2,1-3H3
InChIKeyXLOAKWOCWONJQC-UHFFFAOYSA-N
XLogP3.83
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine?
The IUPAC name of N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine (CID 139297263) is N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine.
What is the SMILES notation for N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine?
The canonical SMILES for N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine is Cc1ccnc(OC2CCN(CC(F)(F)N(C)c3ccnc(OC4CCN(C)CC4)c3)CC2)c1.
What is the InChIKey of N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine?
The InChIKey is XLOAKWOCWONJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N5O2/c1-19-4-10-28-23(16-19)33-22-8-14-32(15-9-22)18-25(26,27)31(3)20-5-11-29-24(17-20)34-21-6-12-30(2)13-7-21/h4-5,10-11,16-17,21-22H,6-9,12-15,18H2,1-3H3.
What are the key properties of N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine?
N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine has a molecular weight of 475.58 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine is sourced from PubChem (CID 139297263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).