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

C35H37F2N7O5S2 — CID 135328575

IUPACtert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(CS(=O)(=O)Nc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@@H]5C[C@@H](F)CN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)cs1
InChIInChI=1S/C35H37F2N7O5S2/c1-20-8-9-25-26(10-11-28(37)30(25)43-51(46,47)19-24-18-50-21(2)40-24)31(20)48-32-27(7-6-13-38-32)29-12-14-39-33(42-29)41-23-15-22(36)16-44(17-23)34(45)49-35(3,4)5/h6-14,18,22-23,43H,15-17,19H2,1-5H3,(H,39,41,42)/t22-,23-/m1/s1
InChIKeySXZGSXSHFVNDLJ-DHIUTWEWSA-N
MW737.86 g/mol
LogP7.40
Rot. Bonds9

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

tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135328575) has the molecular formula C35H37F2N7O5S2 and a molecular weight of 737.86 g/mol. Its IUPAC name is tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID135328575
Molecular FormulaC35H37F2N7O5S2
Molecular Weight737.86 g/mol
Exact Mass737.23
IUPAC Nametert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(CS(=O)(=O)Nc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@@H]5C[C@@H](F)CN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)cs1
InChIInChI=1S/C35H37F2N7O5S2/c1-20-8-9-25-26(10-11-28(37)30(25)43-51(46,47)19-24-18-50-21(2)40-24)31(20)48-32-27(7-6-13-38-32)29-12-14-39-33(42-29)41-23-15-22(36)16-44(17-23)34(45)49-35(3,4)5/h6-14,18,22-23,43H,15-17,19H2,1-5H3,(H,39,41,42)/t22-,23-/m1/s1
InChIKeySXZGSXSHFVNDLJ-DHIUTWEWSA-N
XLogP7.40
TPSA148.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.86
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]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 (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135328575) is tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nc(CS(=O)(=O)Nc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@@H]5C[C@@H](F)CN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)cs1.
What is the InChIKey of tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is SXZGSXSHFVNDLJ-DHIUTWEWSA-N. The full InChI is InChI=1S/C35H37F2N7O5S2/c1-20-8-9-25-26(10-11-28(37)30(25)43-51(46,47)19-24-18-50-21(2)40-24)31(20)48-32-27(7-6-13-38-32)29-12-14-39-33(42-29)41-23-15-22(36)16-44(17-23)34(45)49-35(3,4)5/h6-14,18,22-23,43H,15-17,19H2,1-5H3,(H,39,41,42)/t22-,23-/m1/s1.
What are the key properties of tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 737.86 g/mol, XLogP of 7.40, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135328575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).