ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C19H25ClN4O3 — CID 170117973

IUPACethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nn2cc(COC)cc12
InChIInChI=1S/C19H25ClN4O3/c1-3-27-18(25)15-12-4-6-13(7-5-12)16(15)21-17-14-8-11(10-26-2)9-24(14)23-19(20)22-17/h8-9,12-13,15-16H,3-7,10H2,1-2H3,(H,21,22,23)/t12?,13?,15-,16-/m0/s1
InChIKeyIVVJXGJMXKSGPH-BGHVQYPCSA-N
MW392.89 g/mol
LogP3.31
Rot. Bonds6

About ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 170117973) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID170117973
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Nameethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nn2cc(COC)cc12
InChIInChI=1S/C19H25ClN4O3/c1-3-27-18(25)15-12-4-6-13(7-5-12)16(15)21-17-14-8-11(10-26-2)9-24(14)23-19(20)22-17/h8-9,12-13,15-16H,3-7,10H2,1-2H3,(H,21,22,23)/t12?,13?,15-,16-/m0/s1
InChIKeyIVVJXGJMXKSGPH-BGHVQYPCSA-N
XLogP3.31
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[2-chloro-6-(difluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 162434616
ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175895818
ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 170117884
ethyl (2S,3S)-3-[[2-chloro-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 169029135
ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 118087478
ethyl (1R,6S,7S,8S)-8-[[2-chloro-7-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 162434542
ethyl (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 170117430
ethyl (1R,5S,6S,7S)-7-[[2-chloro-7-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
CID 169029146
ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 151161000
ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175888423
ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 137352415
ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175888166

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 170117973) is ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nn2cc(COC)cc12.
What is the InChIKey of ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is IVVJXGJMXKSGPH-BGHVQYPCSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-3-27-18(25)15-12-4-6-13(7-5-12)16(15)21-17-14-8-11(10-26-2)9-24(14)23-19(20)22-17/h8-9,12-13,15-16H,3-7,10H2,1-2H3,(H,21,22,23)/t12?,13?,15-,16-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 392.89 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 170117973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).