[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate

C26H24F3N5O3 — CID 70825751

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C26H24F3N5O3/c1-15(26(27,28)29)36-25(35)33-17-8-6-16(7-9-17)23-22(30)20-11-10-19(37-24-31-12-3-13-32-24)14-21(20)34(23)18-4-2-5-18/h3,6-15,18H,2,4-5,30H2,1H3,(H,33,35)/t15-/m1/s1
InChIKeyJSCWTLPFAHCGTG-OAHLLOKOSA-N
MW511.50 g/mol
LogP6.70
Rot. Bonds6

About [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate

[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (PubChem CID 70825751) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
PubChem CID70825751
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C26H24F3N5O3/c1-15(26(27,28)29)36-25(35)33-17-8-6-16(7-9-17)23-22(30)20-11-10-19(37-24-31-12-3-13-32-24)14-21(20)34(23)18-4-2-5-18/h3,6-15,18H,2,4-5,30H2,1H3,(H,33,35)/t15-/m1/s1
InChIKeyJSCWTLPFAHCGTG-OAHLLOKOSA-N
XLogP6.70
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (CID 70825751) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate.
What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The InChIKey is JSCWTLPFAHCGTG-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-15(26(27,28)29)36-25(35)33-17-8-6-16(7-9-17)23-22(30)20-11-10-19(37-24-31-12-3-13-32-24)14-21(20)34(23)18-4-2-5-18/h3,6-15,18H,2,4-5,30H2,1H3,(H,33,35)/t15-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate has a molecular weight of 511.50 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 70825751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).