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

C27H22F3N5O3 — CID 24961907

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] 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)C(F)(F)F
InChIInChI=1S/C27H22F3N5O3/c1-16(27(28,29)30)37-26(36)34-18-8-6-17(7-9-18)24-22(15-31)21-11-10-20(38-25-32-12-3-13-33-25)14-23(21)35(24)19-4-2-5-19/h3,6-14,16,19H,2,4-5H2,1H3,(H,34,36)/t16-/m1/s1
InChIKeyVRGHIBCWTVTBTP-MRXNPFEDSA-N
MW521.50 g/mol
LogP6.99
Rot. Bonds6

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

[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (PubChem CID 24961907) has the molecular formula C27H22F3N5O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
PubChem CID24961907
Molecular FormulaC27H22F3N5O3
Molecular Weight521.50 g/mol
Exact Mass521.17
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] 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)C(F)(F)F
InChIInChI=1S/C27H22F3N5O3/c1-16(27(28,29)30)37-26(36)34-18-8-6-17(7-9-18)24-22(15-31)21-11-10-20(38-25-32-12-3-13-33-25)14-23(21)35(24)19-4-2-5-19/h3,6-14,16,19H,2,4-5H2,1H3,(H,34,36)/t16-/m1/s1
InChIKeyVRGHIBCWTVTBTP-MRXNPFEDSA-N
XLogP6.99
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 56.99
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-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (CID 24961907) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-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-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] 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)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The InChIKey is VRGHIBCWTVTBTP-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H22F3N5O3/c1-16(27(28,29)30)37-26(36)34-18-8-6-17(7-9-18)24-22(15-31)21-11-10-20(38-25-32-12-3-13-33-25)14-23(21)35(24)19-4-2-5-19/h3,6-14,16,19H,2,4-5H2,1H3,(H,34,36)/t16-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate has a molecular weight of 521.50 g/mol, XLogP of 6.99, 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-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 24961907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).