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

C19H24ClN5O3 — CID 169029135

IUPACethyl (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
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nn2c(C(=O)NC)ccc12
InChIInChI=1S/C19H24ClN5O3/c1-3-28-18(27)14-10-4-6-11(7-5-10)15(14)22-16-12-8-9-13(17(26)21-2)25(12)24-19(20)23-16/h8-11,14-15H,3-7H2,1-2H3,(H,21,26)(H,22,23,24)/t10?,11?,14-,15-/m0/s1
InChIKeyCVCSITQWKYNEAO-HBGGEXNNSA-N
MW405.89 g/mol
LogP2.52
Rot. Bonds5

About 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

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 (PubChem CID 169029135) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID169029135
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nn2c(C(=O)NC)ccc12
InChIInChI=1S/C19H24ClN5O3/c1-3-28-18(27)14-10-4-6-11(7-5-10)15(14)22-16-12-8-9-13(17(26)21-2)25(12)24-19(20)23-16/h8-11,14-15H,3-7H2,1-2H3,(H,21,26)(H,22,23,24)/t10?,11?,14-,15-/m0/s1
InChIKeyCVCSITQWKYNEAO-HBGGEXNNSA-N
XLogP2.52
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nn2c(C(=O)NC)ccc12.
What is the InChIKey of 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?
The InChIKey is CVCSITQWKYNEAO-HBGGEXNNSA-N. The full InChI is InChI=1S/C19H24ClN5O3/c1-3-28-18(27)14-10-4-6-11(7-5-10)15(14)22-16-12-8-9-13(17(26)21-2)25(12)24-19(20)23-16/h8-11,14-15H,3-7H2,1-2H3,(H,21,26)(H,22,23,24)/t10?,11?,14-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 405.89 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169029135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).