tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate

C33H38FN7O5 — CID 139343123

IUPACtert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)[C@H](O)CF)CC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C33H38FN7O5/c1-33(2,3)46-32(44)41-14-4-5-26(41)21-6-9-24(10-7-21)38-31-37-20-36-29(39-31)22-8-11-28(23(17-22)19-35)45-25-12-15-40(16-13-25)30(43)27(42)18-34/h6-11,17,20,25-27,42H,4-5,12-16,18H2,1-3H3,(H,36,37,38,39)/t26?,27-/m1/s1
InChIKeyYINYMLPLJNLORR-SSYAZFEXSA-N
MW631.71 g/mol
LogP4.93
Rot. Bonds8

About tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate (PubChem CID 139343123) has the molecular formula C33H38FN7O5 and a molecular weight of 631.71 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate
PubChem CID139343123
Molecular FormulaC33H38FN7O5
Molecular Weight631.71 g/mol
Exact Mass631.29
IUPAC Nametert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)[C@H](O)CF)CC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C33H38FN7O5/c1-33(2,3)46-32(44)41-14-4-5-26(41)21-6-9-24(10-7-21)38-31-37-20-36-29(39-31)22-8-11-28(23(17-22)19-35)45-25-12-15-40(16-13-25)30(43)27(42)18-34/h6-11,17,20,25-27,42H,4-5,12-16,18H2,1-3H3,(H,36,37,38,39)/t26?,27-/m1/s1
InChIKeyYINYMLPLJNLORR-SSYAZFEXSA-N
XLogP4.93
TPSA153.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.71
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate
CID 118980015
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 118978892
4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid
CID 77283069
2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 138514434
tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 121249341
tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 121249117
2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979456
tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 118981314
tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 138514452
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979052
2-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979873
5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile
CID 147522127

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate (CID 139343123) is tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)[C@H](O)CF)CC4)c(C#N)c3)n2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is YINYMLPLJNLORR-SSYAZFEXSA-N. The full InChI is InChI=1S/C33H38FN7O5/c1-33(2,3)46-32(44)41-14-4-5-26(41)21-6-9-24(10-7-21)38-31-37-20-36-29(39-31)22-8-11-28(23(17-22)19-35)45-25-12-15-40(16-13-25)30(43)27(42)18-34/h6-11,17,20,25-27,42H,4-5,12-16,18H2,1-3H3,(H,36,37,38,39)/t26?,27-/m1/s1.
What are the key properties of tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 631.71 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-[3-cyano-4-[1-[(2S)-3-fluoro-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139343123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).