N-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine

C26H29F2N5O — CID 134381146

IUPACN-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine
SMILESC=C(Nc1cnc(C)c(-c2cc(OCC)nc(N3CCCCC3)c2)c1)c1ccnc(C(F)F)c1
InChIInChI=1S/C26H29F2N5O/c1-4-34-25-14-20(13-24(32-25)33-10-6-5-7-11-33)22-15-21(16-30-18(22)3)31-17(2)19-8-9-29-23(12-19)26(27)28/h8-9,12-16,26,31H,2,4-7,10-11H2,1,3H3
InChIKeyDQLJGDOQGWIKIL-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.26
Rot. Bonds8

About N-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine

N-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine (PubChem CID 134381146) has the molecular formula C26H29F2N5O and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine.

Molecular Properties

Compound NameN-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine
PubChem CID134381146
Molecular FormulaC26H29F2N5O
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC NameN-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine
SMILESC=C(Nc1cnc(C)c(-c2cc(OCC)nc(N3CCCCC3)c2)c1)c1ccnc(C(F)F)c1
InChIInChI=1S/C26H29F2N5O/c1-4-34-25-14-20(13-24(32-25)33-10-6-5-7-11-33)22-15-21(16-30-18(22)3)31-17(2)19-8-9-29-23(12-19)26(27)28/h8-9,12-16,26,31H,2,4-7,10-11H2,1,3H3
InChIKeyDQLJGDOQGWIKIL-UHFFFAOYSA-N
XLogP6.26
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine?
The IUPAC name of N-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine (CID 134381146) is N-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine.
What is the SMILES notation for N-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine?
The canonical SMILES for N-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine is C=C(Nc1cnc(C)c(-c2cc(OCC)nc(N3CCCCC3)c2)c1)c1ccnc(C(F)F)c1.
What is the InChIKey of N-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine?
The InChIKey is DQLJGDOQGWIKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O/c1-4-34-25-14-20(13-24(32-25)33-10-6-5-7-11-33)22-15-21(16-30-18(22)3)31-17(2)19-8-9-29-23(12-19)26(27)28/h8-9,12-16,26,31H,2,4-7,10-11H2,1,3H3.
What are the key properties of N-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine?
N-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine has a molecular weight of 465.55 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethyl)-4-pyridinyl]ethenyl]-5-(2-ethoxy-6-piperidin-1-yl-4-pyridinyl)-6-methylpyridin-3-amine is sourced from PubChem (CID 134381146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).