tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate

C27H29F2N5O4 — CID 70949307

IUPACtert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2c(F)cc(Nc3ncccc3NC(=O)c3ccccn3)cc2F)CC1
InChIInChI=1S/C27H29F2N5O4/c1-27(2,3)38-26(36)34-13-9-18(10-14-34)37-23-19(28)15-17(16-20(23)29)32-24-21(8-6-12-31-24)33-25(35)22-7-4-5-11-30-22/h4-8,11-12,15-16,18H,9-10,13-14H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyPSHVNQKENWEBGJ-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.53
Rot. Bonds6

About tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 70949307) has the molecular formula C27H29F2N5O4 and a molecular weight of 525.56 g/mol. Its IUPAC name is tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate
PubChem CID70949307
Molecular FormulaC27H29F2N5O4
Molecular Weight525.56 g/mol
Exact Mass525.22
IUPAC Nametert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2c(F)cc(Nc3ncccc3NC(=O)c3ccccn3)cc2F)CC1
InChIInChI=1S/C27H29F2N5O4/c1-27(2,3)38-26(36)34-13-9-18(10-14-34)37-23-19(28)15-17(16-20(23)29)32-24-21(8-6-12-31-24)33-25(35)22-7-4-5-11-30-22/h4-8,11-12,15-16,18H,9-10,13-14H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyPSHVNQKENWEBGJ-UHFFFAOYSA-N
XLogP5.53
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[2-fluoro-4-(pyridine-2-carbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 102410009
tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68532400
4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 71120257
tert-butyl 4-[4-[(pyridine-2-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3695799
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl 4-[(2-ethyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 138472256
tert-butyl 4-(7-bromoquinolin-8-yl)oxypiperidine-1-carboxylate
CID 68755012
tert-butyl 4-[2-oxo-10-(pyridine-2-carbonylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053819
tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate
CID 153382008
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate (CID 70949307) is tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2c(F)cc(Nc3ncccc3NC(=O)c3ccccn3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is PSHVNQKENWEBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O4/c1-27(2,3)38-26(36)34-13-9-18(10-14-34)37-23-19(28)15-17(16-20(23)29)32-24-21(8-6-12-31-24)33-25(35)22-7-4-5-11-30-22/h4-8,11-12,15-16,18H,9-10,13-14H2,1-3H3,(H,31,32)(H,33,35).
What are the key properties of tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 525.56 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 70949307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).