tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H37F5N6O4 — CID 135326588

IUPACtert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(CNc1c(F)ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4C[C@H](F)CN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12)C(F)(F)F
InChIInChI=1S/C34H37F5N6O4/c1-19-8-9-22-23(10-11-25(36)28(22)42-16-27(47-5)34(37,38)39)29(19)48-30-24(7-6-13-40-30)26-12-14-41-31(44-26)43-21-15-20(35)17-45(18-21)32(46)49-33(2,3)4/h6-14,20-21,27,42H,15-18H2,1-5H3,(H,41,43,44)/t20-,21-,27?/m0/s1
InChIKeySDJUCICUZYTIEE-XSVUGYHLSA-N
MW688.70 g/mol
LogP7.68
Rot. Bonds9

About tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135326588) has the molecular formula C34H37F5N6O4 and a molecular weight of 688.70 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID135326588
Molecular FormulaC34H37F5N6O4
Molecular Weight688.70 g/mol
Exact Mass688.28
IUPAC Nametert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(CNc1c(F)ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4C[C@H](F)CN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12)C(F)(F)F
InChIInChI=1S/C34H37F5N6O4/c1-19-8-9-22-23(10-11-25(36)28(22)42-16-27(47-5)34(37,38)39)29(19)48-30-24(7-6-13-40-30)26-12-14-41-31(44-26)43-21-15-20(35)17-45(18-21)32(46)49-33(2,3)4/h6-14,20-21,27,42H,15-18H2,1-5H3,(H,41,43,44)/t20-,21-,27?/m0/s1
InChIKeySDJUCICUZYTIEE-XSVUGYHLSA-N
XLogP7.68
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.70
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135326588) is tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is COC(CNc1c(F)ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4C[C@H](F)CN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12)C(F)(F)F.
What is the InChIKey of tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is SDJUCICUZYTIEE-XSVUGYHLSA-N. The full InChI is InChI=1S/C34H37F5N6O4/c1-19-8-9-22-23(10-11-25(36)28(22)42-16-27(47-5)34(37,38)39)29(19)48-30-24(7-6-13-40-30)26-12-14-41-31(44-26)43-21-15-20(35)17-45(18-21)32(46)49-33(2,3)4/h6-14,20-21,27,42H,15-18H2,1-5H3,(H,41,43,44)/t20-,21-,27?/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 688.70 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135326588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).