[6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone

C25H32F2N4O — CID 118190231

IUPAC[6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C2CCN(C(=O)c3ccc(N(C)Cc4c(F)cccc4F)nc3)CC2)C1
InChIInChI=1S/C25H32F2N4O/c1-18-5-4-12-31(16-18)20-10-13-30(14-11-20)25(32)19-8-9-24(28-15-19)29(2)17-21-22(26)6-3-7-23(21)27/h3,6-9,15,18,20H,4-5,10-14,16-17H2,1-2H3/t18-/m1/s1
InChIKeyCQQRHLWMHPZRFU-GOSISDBHSA-N
MW442.55 g/mol
LogP4.33
Rot. Bonds5

About [6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone

[6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 118190231) has the molecular formula C25H32F2N4O and a molecular weight of 442.55 g/mol. Its IUPAC name is [6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
PubChem CID118190231
Molecular FormulaC25H32F2N4O
Molecular Weight442.55 g/mol
Exact Mass442.25
IUPAC Name[6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C2CCN(C(=O)c3ccc(N(C)Cc4c(F)cccc4F)nc3)CC2)C1
InChIInChI=1S/C25H32F2N4O/c1-18-5-4-12-31(16-18)20-10-13-30(14-11-20)25(32)19-8-9-24(28-15-19)29(2)17-21-22(26)6-3-7-23(21)27/h3,6-9,15,18,20H,4-5,10-14,16-17H2,1-2H3/t18-/m1/s1
InChIKeyCQQRHLWMHPZRFU-GOSISDBHSA-N
XLogP4.33
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone (CID 118190231) is [6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone is C[C@@H]1CCCN(C2CCN(C(=O)c3ccc(N(C)Cc4c(F)cccc4F)nc3)CC2)C1.
What is the InChIKey of [6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is CQQRHLWMHPZRFU-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32F2N4O/c1-18-5-4-12-31(16-18)20-10-13-30(14-11-20)25(32)19-8-9-24(28-15-19)29(2)17-21-22(26)6-3-7-23(21)27/h3,6-9,15,18,20H,4-5,10-14,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of [6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone?
[6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 442.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,6-difluorophenyl)methyl-methylamino]-3-pyridinyl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 118190231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).