tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate

C26H33FN8O4 — CID 147038344

IUPACtert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate
SMILESCCOC[C@@H](Nc1nc(Nc2cnc(OC)c(-n3nccn3)c2)c(C#N)cc1F)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C26H33FN8O4/c1-7-38-15-20(16(2)10-22(36)39-26(3,4)5)33-24-19(27)11-17(13-28)23(34-24)32-18-12-21(25(37-6)29-14-18)35-30-8-9-31-35/h8-9,11-12,14,16,20H,7,10,15H2,1-6H3,(H2,32,33,34)/t16-,20-/m1/s1
InChIKeyAYYSHUFTIXFVAG-OXQOHEQNSA-N
MW540.60 g/mol
LogP4.01
Rot. Bonds12

About tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate

tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate (PubChem CID 147038344) has the molecular formula C26H33FN8O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate
PubChem CID147038344
Molecular FormulaC26H33FN8O4
Molecular Weight540.60 g/mol
Exact Mass540.26
IUPAC Nametert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate
SMILESCCOC[C@@H](Nc1nc(Nc2cnc(OC)c(-n3nccn3)c2)c(C#N)cc1F)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C26H33FN8O4/c1-7-38-15-20(16(2)10-22(36)39-26(3,4)5)33-24-19(27)11-17(13-28)23(34-24)32-18-12-21(25(37-6)29-14-18)35-30-8-9-31-35/h8-9,11-12,14,16,20H,7,10,15H2,1-6H3,(H2,32,33,34)/t16-,20-/m1/s1
InChIKeyAYYSHUFTIXFVAG-OXQOHEQNSA-N
XLogP4.01
TPSA149.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3-methyloctanoate
CID 159810887
6-(2-aminopentan-3-ylamino)-5-fluoro-2-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 135305755
tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate
CID 161039856
6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-5-fluoro-2-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carbonitrile
CID 134187464
tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate
CID 71617708
tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate
CID 158350510
tert-butyl (3R,4R)-4-[[5-carbamoyl-3-fluoro-6-[(5-fluoro-6-morpholin-4-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3-methyl-5-phenylpentanoate
CID 152953987
tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate
CID 134187779
2-[(5,6-dimethyl-3-pyridinyl)amino]-5-fluoro-6-(3-methylbutan-2-ylamino)pyridine-3-carbonitrile
CID 134187529
ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate
CID 154505737
6-[[(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)butyl]amino]-2-[[6-ethyl-5-(triazol-2-ylmethyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carbonitrile
CID 134187412
tert-butyl (3R,4R)-4-[[5-carbamoyl-3-fluoro-6-[(1-methylindazol-5-yl)amino]-2-pyridinyl]amino]-3-ethylpentanoate
CID 147863066

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate?
The IUPAC name of tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate (CID 147038344) is tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate?
The canonical SMILES for tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate is CCOC[C@@H](Nc1nc(Nc2cnc(OC)c(-n3nccn3)c2)c(C#N)cc1F)[C@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate?
The InChIKey is AYYSHUFTIXFVAG-OXQOHEQNSA-N. The full InChI is InChI=1S/C26H33FN8O4/c1-7-38-15-20(16(2)10-22(36)39-26(3,4)5)33-24-19(27)11-17(13-28)23(34-24)32-18-12-21(25(37-6)29-14-18)35-30-8-9-31-35/h8-9,11-12,14,16,20H,7,10,15H2,1-6H3,(H2,32,33,34)/t16-,20-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate?
tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate has a molecular weight of 540.60 g/mol, XLogP of 4.01, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate is sourced from PubChem (CID 147038344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).