(2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile

C19H15ClF3N5O — CID 162384959

IUPAC(2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CCN(CC(F)(F)F)C3=O)C2
InChIInChI=1S/C19H15ClF3N5O/c20-12-3-10-5-13(6-14(10)11(4-12)7-24)26-18-25-8-15-16(27-18)1-2-28(17(15)29)9-19(21,22)23/h3-4,8,13H,1-2,5-6,9H2,(H,25,26,27)/t13-/m0/s1
InChIKeyZMQVKJONLIEGKJ-ZDUSSCGKSA-N
MW421.81 g/mol
LogP3.14
Rot. Bonds3

About (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile

(2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 162384959) has the molecular formula C19H15ClF3N5O and a molecular weight of 421.81 g/mol. Its IUPAC name is (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-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)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID162384959
Molecular FormulaC19H15ClF3N5O
Molecular Weight421.81 g/mol
Exact Mass421.09
IUPAC Name(2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CCN(CC(F)(F)F)C3=O)C2
InChIInChI=1S/C19H15ClF3N5O/c20-12-3-10-5-13(6-14(10)11(4-12)7-24)26-18-25-8-15-16(27-18)1-2-28(17(15)29)9-19(21,22)23/h3-4,8,13H,1-2,5-6,9H2,(H,25,26,27)/t13-/m0/s1
InChIKeyZMQVKJONLIEGKJ-ZDUSSCGKSA-N
XLogP3.14
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-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)-7,8-dihydropyrido[4,3-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)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (CID 162384959) is (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-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)-7,8-dihydropyrido[4,3-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)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is N#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CCN(CC(F)(F)F)C3=O)C2.
What is the InChIKey of (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is ZMQVKJONLIEGKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H15ClF3N5O/c20-12-3-10-5-13(6-14(10)11(4-12)7-24)26-18-25-8-15-16(27-18)1-2-28(17(15)29)9-19(21,22)23/h3-4,8,13H,1-2,5-6,9H2,(H,25,26,27)/t13-/m0/s1.
What are the key properties of (2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
(2S)-6-chloro-2-[[5-oxo-6-(2,2,2-trifluoroethyl)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 421.81 g/mol, XLogP of 3.14, 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)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 162384959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).