1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C27H29F3N4O4 — CID 67442098

IUPAC1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCOc1ccc2nc(NC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)cc(N3CCOCC3)c2c1
InChIInChI=1S/C27H29F3N4O4/c1-36-21-6-7-23-22(15-21)24(33-10-12-37-13-11-33)16-25(32-23)31-19-8-9-34(17-19)26(35)14-18-2-4-20(5-3-18)38-27(28,29)30/h2-7,15-16,19H,8-14,17H2,1H3,(H,31,32)
InChIKeyTZHSILIPYAJYBG-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.23
Rot. Bonds7

About 1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 67442098) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID67442098
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC Name1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCOc1ccc2nc(NC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)cc(N3CCOCC3)c2c1
InChIInChI=1S/C27H29F3N4O4/c1-36-21-6-7-23-22(15-21)24(33-10-12-37-13-11-33)16-25(32-23)31-19-8-9-34(17-19)26(35)14-18-2-4-20(5-3-18)38-27(28,29)30/h2-7,15-16,19H,8-14,17H2,1H3,(H,31,32)
InChIKeyTZHSILIPYAJYBG-UHFFFAOYSA-N
XLogP4.23
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 67442098) is 1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is COc1ccc2nc(NC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)cc(N3CCOCC3)c2c1.
What is the InChIKey of 1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is TZHSILIPYAJYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-36-21-6-7-23-22(15-21)24(33-10-12-37-13-11-33)16-25(32-23)31-19-8-9-34(17-19)26(35)14-18-2-4-20(5-3-18)38-27(28,29)30/h2-7,15-16,19H,8-14,17H2,1H3,(H,31,32).
What are the key properties of 1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 530.55 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-methoxy-4-morpholin-4-ylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 67442098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).