1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid

C30H27F3N4O5 — CID 166541021

IUPAC1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid
SMILESCO[C@@H]1CCN(c2ccc(-c3cc(=O)c(C(=O)O)cn3-c3ccc4nc(N5CC6CC6C5)oc4c3)cc2C(F)(F)F)C1
InChIInChI=1S/C30H27F3N4O5/c1-41-20-6-7-35(14-20)24-5-2-16(9-22(24)30(31,32)33)25-11-26(38)21(28(39)40)15-37(25)19-3-4-23-27(10-19)42-29(34-23)36-12-17-8-18(17)13-36/h2-5,9-11,15,17-18,20H,6-8,12-14H2,1H3,(H,39,40)/t17?,18?,20-/m1/s1
InChIKeyMHBOOCGBBYPYFU-AFMYVXGZSA-N
MW580.56 g/mol
LogP5.04
Rot. Bonds6

About 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid

1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 166541021) has the molecular formula C30H27F3N4O5 and a molecular weight of 580.56 g/mol. Its IUPAC name is 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid
PubChem CID166541021
Molecular FormulaC30H27F3N4O5
Molecular Weight580.56 g/mol
Exact Mass580.19
IUPAC Name1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid
SMILESCO[C@@H]1CCN(c2ccc(-c3cc(=O)c(C(=O)O)cn3-c3ccc4nc(N5CC6CC6C5)oc4c3)cc2C(F)(F)F)C1
InChIInChI=1S/C30H27F3N4O5/c1-41-20-6-7-35(14-20)24-5-2-16(9-22(24)30(31,32)33)25-11-26(38)21(28(39)40)15-37(25)19-3-4-23-27(10-19)42-29(34-23)36-12-17-8-18(17)13-36/h2-5,9-11,15,17-18,20H,6-8,12-14H2,1H3,(H,39,40)/t17?,18?,20-/m1/s1
InChIKeyMHBOOCGBBYPYFU-AFMYVXGZSA-N
XLogP5.04
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid (CID 166541021) is 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid is CO[C@@H]1CCN(c2ccc(-c3cc(=O)c(C(=O)O)cn3-c3ccc4nc(N5CC6CC6C5)oc4c3)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is MHBOOCGBBYPYFU-AFMYVXGZSA-N. The full InChI is InChI=1S/C30H27F3N4O5/c1-41-20-6-7-35(14-20)24-5-2-16(9-22(24)30(31,32)33)25-11-26(38)21(28(39)40)15-37(25)19-3-4-23-27(10-19)42-29(34-23)36-12-17-8-18(17)13-36/h2-5,9-11,15,17-18,20H,6-8,12-14H2,1H3,(H,39,40)/t17?,18?,20-/m1/s1.
What are the key properties of 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid?
1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 580.56 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 166541021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).