[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone

C42H38Cl2F4N8O2 — CID 160625467

IUPAC[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone
SMILESO=C(c1cccc2cccnc12)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1.O=C(c1cccc2cccnc12)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1
InChIInChI=1S/2C21H19ClF2N4O/c2*22-15-6-7-18(26-12-15)27-13-16-11-21(23,24)8-10-28(16)20(29)17-5-1-3-14-4-2-9-25-19(14)17/h2*1-7,9,12,16H,8,10-11,13H2,(H,26,27)
InChIKeyRHFYFOVOKSEIQQ-UHFFFAOYSA-N
MW833.72 g/mol
LogP9.27
Rot. Bonds8

About [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone

[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone (PubChem CID 160625467) has the molecular formula C42H38Cl2F4N8O2 and a molecular weight of 833.72 g/mol. Its IUPAC name is [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone.

Molecular Properties

Compound Name[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone
PubChem CID160625467
Molecular FormulaC42H38Cl2F4N8O2
Molecular Weight833.72 g/mol
Exact Mass832.24
IUPAC Name[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone
SMILESO=C(c1cccc2cccnc12)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1.O=C(c1cccc2cccnc12)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1
InChIInChI=1S/2C21H19ClF2N4O/c2*22-15-6-7-18(26-12-15)27-13-16-11-21(23,24)8-10-28(16)20(29)17-5-1-3-14-4-2-9-25-19(14)17/h2*1-7,9,12,16H,8,10-11,13H2,(H,26,27)
InChIKeyRHFYFOVOKSEIQQ-UHFFFAOYSA-N
XLogP9.27
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.72
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone?
The IUPAC name of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone (CID 160625467) is [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone.
What is the SMILES notation for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone?
The canonical SMILES for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone is O=C(c1cccc2cccnc12)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1.O=C(c1cccc2cccnc12)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1.
What is the InChIKey of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone?
The InChIKey is RHFYFOVOKSEIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19ClF2N4O/c2*22-15-6-7-18(26-12-15)27-13-16-11-21(23,24)8-10-28(16)20(29)17-5-1-3-14-4-2-9-25-19(14)17/h2*1-7,9,12,16H,8,10-11,13H2,(H,26,27).
What are the key properties of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone?
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone has a molecular weight of 833.72 g/mol, XLogP of 9.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-quinolin-8-ylmethanone is sourced from PubChem (CID 160625467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).