[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone

C28H26ClFN6O — CID 70793948

IUPAC[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C28H26ClFN6O/c29-24-18-33-27(34-22-9-12-36(13-10-22)28(37)20-5-3-11-31-17-20)15-23(24)25-7-2-8-26(35-25)32-16-19-4-1-6-21(30)14-19/h1-8,11,14-15,17-18,22H,9-10,12-13,16H2,(H,32,35)(H,33,34)
InChIKeyFFUCVDJPRZNSPX-UHFFFAOYSA-N
MW517.01 g/mol
LogP5.66
Rot. Bonds7

About [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone

[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 70793948) has the molecular formula C28H26ClFN6O and a molecular weight of 517.01 g/mol. Its IUPAC name is [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone
PubChem CID70793948
Molecular FormulaC28H26ClFN6O
Molecular Weight517.01 g/mol
Exact Mass516.18
IUPAC Name[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C28H26ClFN6O/c29-24-18-33-27(34-22-9-12-36(13-10-22)28(37)20-5-3-11-31-17-20)15-23(24)25-7-2-8-26(35-25)32-16-19-4-1-6-21(30)14-19/h1-8,11,14-15,17-18,22H,9-10,12-13,16H2,(H,32,35)(H,33,34)
InChIKeyFFUCVDJPRZNSPX-UHFFFAOYSA-N
XLogP5.66
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone (CID 70793948) is [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is FFUCVDJPRZNSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O/c29-24-18-33-27(34-22-9-12-36(13-10-22)28(37)20-5-3-11-31-17-20)15-23(24)25-7-2-8-26(35-25)32-16-19-4-1-6-21(30)14-19/h1-8,11,14-15,17-18,22H,9-10,12-13,16H2,(H,32,35)(H,33,34).
What are the key properties of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone?
[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 517.01 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 70793948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).