[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone

C27H24ClFN4O2 — CID 126531265

IUPAC[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESC[C@@H](Nc1c(Cl)cnc2ccccc12)c1cc(-c2cncc(C(=O)N3CCOCC3)c2)ccc1F
InChIInChI=1S/C27H24ClFN4O2/c1-17(32-26-21-4-2-3-5-25(21)31-16-23(26)28)22-13-18(6-7-24(22)29)19-12-20(15-30-14-19)27(34)33-8-10-35-11-9-33/h2-7,12-17H,8-11H2,1H3,(H,31,32)/t17-/m1/s1
InChIKeyQKGUUDMCDYRYFM-QGZVFWFLSA-N
MW490.97 g/mol
LogP5.73
Rot. Bonds5

About [5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone

[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 126531265) has the molecular formula C27H24ClFN4O2 and a molecular weight of 490.97 g/mol. Its IUPAC name is [5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone
PubChem CID126531265
Molecular FormulaC27H24ClFN4O2
Molecular Weight490.97 g/mol
Exact Mass490.16
IUPAC Name[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESC[C@@H](Nc1c(Cl)cnc2ccccc12)c1cc(-c2cncc(C(=O)N3CCOCC3)c2)ccc1F
InChIInChI=1S/C27H24ClFN4O2/c1-17(32-26-21-4-2-3-5-25(21)31-16-23(26)28)22-13-18(6-7-24(22)29)19-12-20(15-30-14-19)27(34)33-8-10-35-11-9-33/h2-7,12-17H,8-11H2,1H3,(H,31,32)/t17-/m1/s1
InChIKeyQKGUUDMCDYRYFM-QGZVFWFLSA-N
XLogP5.73
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone (CID 126531265) is [5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone is C[C@@H](Nc1c(Cl)cnc2ccccc12)c1cc(-c2cncc(C(=O)N3CCOCC3)c2)ccc1F.
What is the InChIKey of [5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is QKGUUDMCDYRYFM-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H24ClFN4O2/c1-17(32-26-21-4-2-3-5-25(21)31-16-23(26)28)22-13-18(6-7-24(22)29)19-12-20(15-30-14-19)27(34)33-8-10-35-11-9-33/h2-7,12-17H,8-11H2,1H3,(H,31,32)/t17-/m1/s1.
What are the key properties of [5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone?
[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 490.97 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 126531265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).