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

C26H20F3N5O3 — CID 59606414

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H20F3N5O3/c1-15(26(27,28)29)36-25(35)33-17-5-3-16(4-6-17)23-21(14-30)20-10-9-19(37-24-31-11-2-12-32-24)13-22(20)34(23)18-7-8-18/h2-6,9-13,15,18H,7-8H2,1H3,(H,33,35)/t15-/m1/s1
InChIKeyZMDSPWFFLSNJCY-OAHLLOKOSA-N
MW507.47 g/mol
LogP6.60
Rot. Bonds6

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

[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (PubChem CID 59606414) has the molecular formula C26H20F3N5O3 and a molecular weight of 507.47 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
PubChem CID59606414
Molecular FormulaC26H20F3N5O3
Molecular Weight507.47 g/mol
Exact Mass507.15
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H20F3N5O3/c1-15(26(27,28)29)36-25(35)33-17-5-3-16(4-6-17)23-21(14-30)20-10-9-19(37-24-31-11-2-12-32-24)13-22(20)34(23)18-7-8-18/h2-6,9-13,15,18H,7-8H2,1H3,(H,33,35)/t15-/m1/s1
InChIKeyZMDSPWFFLSNJCY-OAHLLOKOSA-N
XLogP6.60
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 56.60
H-Bond Donors ≤ 51
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-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (CID 59606414) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate.
What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CC2)cc1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The InChIKey is ZMDSPWFFLSNJCY-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H20F3N5O3/c1-15(26(27,28)29)36-25(35)33-17-5-3-16(4-6-17)23-21(14-30)20-10-9-19(37-24-31-11-2-12-32-24)13-22(20)34(23)18-7-8-18/h2-6,9-13,15,18H,7-8H2,1H3,(H,33,35)/t15-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate has a molecular weight of 507.47 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 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-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 59606414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).