1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone

C31H32F2N6O2 — CID 56597845

IUPAC1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cnc(N3CCOCC3)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)CC1
InChIInChI=1S/C31H32F2N6O2/c1-19-30(25-5-3-4-8-34-25)37-27-16-22(32)15-24(33)29(27)31(19)36-26-17-28(39-11-13-41-14-12-39)35-18-23(26)21-6-9-38(10-7-21)20(2)40/h3-5,8,15-18,21H,6-7,9-14H2,1-2H3,(H,35,36,37)
InChIKeyAGFXCXGPINUKGO-UHFFFAOYSA-N
MW558.63 g/mol
LogP5.58
Rot. Bonds5

About 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone

1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 56597845) has the molecular formula C31H32F2N6O2 and a molecular weight of 558.63 g/mol. Its IUPAC name is 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone
PubChem CID56597845
Molecular FormulaC31H32F2N6O2
Molecular Weight558.63 g/mol
Exact Mass558.26
IUPAC Name1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cnc(N3CCOCC3)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)CC1
InChIInChI=1S/C31H32F2N6O2/c1-19-30(25-5-3-4-8-34-25)37-27-16-22(32)15-24(33)29(27)31(19)36-26-17-28(39-11-13-41-14-12-39)35-18-23(26)21-6-9-38(10-7-21)20(2)40/h3-5,8,15-18,21H,6-7,9-14H2,1-2H3,(H,35,36,37)
InChIKeyAGFXCXGPINUKGO-UHFFFAOYSA-N
XLogP5.58
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone (CID 56597845) is 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cnc(N3CCOCC3)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)CC1.
What is the InChIKey of 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is AGFXCXGPINUKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O2/c1-19-30(25-5-3-4-8-34-25)37-27-16-22(32)15-24(33)29(27)31(19)36-26-17-28(39-11-13-41-14-12-39)35-18-23(26)21-6-9-38(10-7-21)20(2)40/h3-5,8,15-18,21H,6-7,9-14H2,1-2H3,(H,35,36,37).
What are the key properties of 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone?
1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 558.63 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 56597845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).