benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate

C19H20ClN5O4 — CID 171557952

IUPACbenzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](Nc2nc(Cl)nn3cccc23)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C19H20ClN5O4/c20-18-22-17(14-7-4-8-25(14)23-18)21-13-9-24(10-15(26)16(13)27)19(28)29-11-12-5-2-1-3-6-12/h1-8,13,15-16,26-27H,9-11H2,(H,21,22,23)/t13-,15-,16+/m0/s1
InChIKeyMCQFVQGZJUPGRN-CWRNSKLLSA-N
MW417.85 g/mol
LogP1.54
Rot. Bonds4

About benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate

benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate (PubChem CID 171557952) has the molecular formula C19H20ClN5O4 and a molecular weight of 417.85 g/mol. Its IUPAC name is benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate
PubChem CID171557952
Molecular FormulaC19H20ClN5O4
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Namebenzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](Nc2nc(Cl)nn3cccc23)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C19H20ClN5O4/c20-18-22-17(14-7-4-8-25(14)23-18)21-13-9-24(10-15(26)16(13)27)19(28)29-11-12-5-2-1-3-6-12/h1-8,13,15-16,26-27H,9-11H2,(H,21,22,23)/t13-,15-,16+/m0/s1
InChIKeyMCQFVQGZJUPGRN-CWRNSKLLSA-N
XLogP1.54
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 171557668
benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
CID 42638861
benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 89090444
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87886908
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 23577274

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate (CID 171557952) is benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](Nc2nc(Cl)nn3cccc23)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate?
The InChIKey is MCQFVQGZJUPGRN-CWRNSKLLSA-N. The full InChI is InChI=1S/C19H20ClN5O4/c20-18-22-17(14-7-4-8-25(14)23-18)21-13-9-24(10-15(26)16(13)27)19(28)29-11-12-5-2-1-3-6-12/h1-8,13,15-16,26-27H,9-11H2,(H,21,22,23)/t13-,15-,16+/m0/s1.
What are the key properties of benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate?
benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate has a molecular weight of 417.85 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate is sourced from PubChem (CID 171557952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).