[(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate

C25H23F3N6O3 — CID 70825835

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cn1)C(F)(F)F
InChIInChI=1S/C25H23F3N6O3/c1-14(25(26,27)28)36-24(35)33-20-9-6-15(13-32-20)22-21(29)18-8-7-17(37-23-30-10-3-11-31-23)12-19(18)34(22)16-4-2-5-16/h3,6-14,16H,2,4-5,29H2,1H3,(H,32,33,35)/t14-/m1/s1
InChIKeyWKYINXIVYOLAQO-CQSZACIVSA-N
MW512.49 g/mol
LogP6.09
Rot. Bonds6

About [(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate

[(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate (PubChem CID 70825835) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate
PubChem CID70825835
Molecular FormulaC25H23F3N6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cn1)C(F)(F)F
InChIInChI=1S/C25H23F3N6O3/c1-14(25(26,27)28)36-24(35)33-20-9-6-15(13-32-20)22-21(29)18-8-7-17(37-23-30-10-3-11-31-23)12-19(18)34(22)16-4-2-5-16/h3,6-14,16H,2,4-5,29H2,1H3,(H,32,33,35)/t14-/m1/s1
InChIKeyWKYINXIVYOLAQO-CQSZACIVSA-N
XLogP6.09
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate (CID 70825835) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cn1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate?
The InChIKey is WKYINXIVYOLAQO-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-14(25(26,27)28)36-24(35)33-20-9-6-15(13-32-20)22-21(29)18-8-7-17(37-23-30-10-3-11-31-23)12-19(18)34(22)16-4-2-5-16/h3,6-14,16H,2,4-5,29H2,1H3,(H,32,33,35)/t14-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate?
[(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate has a molecular weight of 512.49 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 70825835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).