[(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate

C32H26FN5O3 — CID 59424940

IUPAC[(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H26FN5O3/c1-20(21-6-10-23(33)11-7-21)40-32(39)37-24-12-8-22(9-13-24)30-28(19-34)27-15-14-26(41-31-35-16-3-17-36-31)18-29(27)38(30)25-4-2-5-25/h3,6-18,20,25H,2,4-5H2,1H3,(H,37,39)/t20-/m1/s1
InChIKeyOVRDIVKURBKVDC-HXUWFJFHSA-N
MW547.59 g/mol
LogP7.94
Rot. Bonds7

About [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate

[(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (PubChem CID 59424940) has the molecular formula C32H26FN5O3 and a molecular weight of 547.59 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
PubChem CID59424940
Molecular FormulaC32H26FN5O3
Molecular Weight547.59 g/mol
Exact Mass547.20
IUPAC Name[(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H26FN5O3/c1-20(21-6-10-23(33)11-7-21)40-32(39)37-24-12-8-22(9-13-24)30-28(19-34)27-15-14-26(41-31-35-16-3-17-36-31)18-29(27)38(30)25-4-2-5-25/h3,6-18,20,25H,2,4-5H2,1H3,(H,37,39)/t20-/m1/s1
InChIKeyOVRDIVKURBKVDC-HXUWFJFHSA-N
XLogP7.94
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (CID 59424940) is [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate.
What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The InChIKey is OVRDIVKURBKVDC-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H26FN5O3/c1-20(21-6-10-23(33)11-7-21)40-32(39)37-24-12-8-22(9-13-24)30-28(19-34)27-15-14-26(41-31-35-16-3-17-36-31)18-29(27)38(30)25-4-2-5-25/h3,6-18,20,25H,2,4-5H2,1H3,(H,37,39)/t20-/m1/s1.
What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
[(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate has a molecular weight of 547.59 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 59424940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).