(2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile

C18H13ClF3N5O — CID 162384989

IUPAC(2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CN(CC(F)(F)F)C3=O)C2
InChIInChI=1S/C18H13ClF3N5O/c19-11-1-9-3-12(4-13(9)10(2-11)5-23)25-17-24-6-14-15(26-17)7-27(16(14)28)8-18(20,21)22/h1-2,6,12H,3-4,7-8H2,(H,24,25,26)/t12-/m0/s1
InChIKeyAETQQKUGYLNYPW-LBPRGKRZSA-N
MW407.78 g/mol
LogP3.10
Rot. Bonds3

About (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile

(2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 162384989) has the molecular formula C18H13ClF3N5O and a molecular weight of 407.78 g/mol. Its IUPAC name is (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.

Molecular Properties

Compound Name(2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID162384989
Molecular FormulaC18H13ClF3N5O
Molecular Weight407.78 g/mol
Exact Mass407.08
IUPAC Name(2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CN(CC(F)(F)F)C3=O)C2
InChIInChI=1S/C18H13ClF3N5O/c19-11-1-9-3-12(4-13(9)10(2-11)5-23)25-17-24-6-14-15(26-17)7-27(16(14)28)8-18(20,21)22/h1-2,6,12H,3-4,7-8H2,(H,24,25,26)/t12-/m0/s1
InChIKeyAETQQKUGYLNYPW-LBPRGKRZSA-N
XLogP3.10
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The IUPAC name of (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (CID 162384989) is (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.
What is the SMILES notation for (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The canonical SMILES for (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is N#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CN(CC(F)(F)F)C3=O)C2.
What is the InChIKey of (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is AETQQKUGYLNYPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H13ClF3N5O/c19-11-1-9-3-12(4-13(9)10(2-11)5-23)25-17-24-6-14-15(26-17)7-27(16(14)28)8-18(20,21)22/h1-2,6,12H,3-4,7-8H2,(H,24,25,26)/t12-/m0/s1.
What are the key properties of (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
(2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 407.78 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 162384989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).