[(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate

C28H22ClF3N4O2 — CID 59425241

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(-c4ccccn4)cc3n2C2CCC2)cc1Cl)C(F)(F)F
InChIInChI=1S/C28H22ClF3N4O2/c1-16(28(30,31)32)38-27(37)35-24-11-9-18(13-22(24)29)26-21(15-33)20-10-8-17(23-7-2-3-12-34-23)14-25(20)36(26)19-5-4-6-19/h2-3,7-14,16,19H,4-6H2,1H3,(H,35,37)/t16-/m1/s1
InChIKeyUQJWQARDSWQOJG-MRXNPFEDSA-N
MW538.96 g/mol
LogP8.12
Rot. Bonds5

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

[(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate (PubChem CID 59425241) has the molecular formula C28H22ClF3N4O2 and a molecular weight of 538.96 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate
PubChem CID59425241
Molecular FormulaC28H22ClF3N4O2
Molecular Weight538.96 g/mol
Exact Mass538.14
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(-c4ccccn4)cc3n2C2CCC2)cc1Cl)C(F)(F)F
InChIInChI=1S/C28H22ClF3N4O2/c1-16(28(30,31)32)38-27(37)35-24-11-9-18(13-22(24)29)26-21(15-33)20-10-8-17(23-7-2-3-12-34-23)14-25(20)36(26)19-5-4-6-19/h2-3,7-14,16,19H,4-6H2,1H3,(H,35,37)/t16-/m1/s1
InChIKeyUQJWQARDSWQOJG-MRXNPFEDSA-N
XLogP8.12
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate (CID 59425241) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate.
What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(-c4ccccn4)cc3n2C2CCC2)cc1Cl)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate?
The InChIKey is UQJWQARDSWQOJG-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H22ClF3N4O2/c1-16(28(30,31)32)38-27(37)35-24-11-9-18(13-22(24)29)26-21(15-33)20-10-8-17(23-7-2-3-12-34-23)14-25(20)36(26)19-5-4-6-19/h2-3,7-14,16,19H,4-6H2,1H3,(H,35,37)/t16-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate?
[(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate has a molecular weight of 538.96 g/mol, XLogP of 8.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoropropan-2-yl] N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 59425241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).