benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate

C35H44FN5O5 — CID 66692356

IUPACbenzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
SMILESCc1ccc(F)c([C@H]2CN(c3ncc(OCCC4CCN(C(=O)OCc5ccccc5)CC4)cn3)C[C@@H]2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H44FN5O5/c1-24-10-11-30(36)28(18-24)29-21-41(22-31(29)39-33(42)46-35(2,3)4)32-37-19-27(20-38-32)44-17-14-25-12-15-40(16-13-25)34(43)45-23-26-8-6-5-7-9-26/h5-11,18-20,25,29,31H,12-17,21-23H2,1-4H3,(H,39,42)/t29-,31+/m1/s1
InChIKeyPYIIAZUMRIGYQF-VEEOACQBSA-N
MW633.77 g/mol
LogP6.24
Rot. Bonds9

About benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate

benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate (PubChem CID 66692356) has the molecular formula C35H44FN5O5 and a molecular weight of 633.77 g/mol. Its IUPAC name is benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
PubChem CID66692356
Molecular FormulaC35H44FN5O5
Molecular Weight633.77 g/mol
Exact Mass633.33
IUPAC Namebenzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
SMILESCc1ccc(F)c([C@H]2CN(c3ncc(OCCC4CCN(C(=O)OCc5ccccc5)CC4)cn3)C[C@@H]2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H44FN5O5/c1-24-10-11-30(36)28(18-24)29-21-41(22-31(29)39-33(42)46-35(2,3)4)32-37-19-27(20-38-32)44-17-14-25-12-15-40(16-13-25)34(43)45-23-26-8-6-5-7-9-26/h5-11,18-20,25,29,31H,12-17,21-23H2,1-4H3,(H,39,42)/t29-,31+/m1/s1
InChIKeyPYIIAZUMRIGYQF-VEEOACQBSA-N
XLogP6.24
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate (CID 66692356) is benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate is Cc1ccc(F)c([C@H]2CN(c3ncc(OCCC4CCN(C(=O)OCc5ccccc5)CC4)cn3)C[C@@H]2NC(=O)OC(C)(C)C)c1.
What is the InChIKey of benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?
The InChIKey is PYIIAZUMRIGYQF-VEEOACQBSA-N. The full InChI is InChI=1S/C35H44FN5O5/c1-24-10-11-30(36)28(18-24)29-21-41(22-31(29)39-33(42)46-35(2,3)4)32-37-19-27(20-38-32)44-17-14-25-12-15-40(16-13-25)34(43)45-23-26-8-6-5-7-9-26/h5-11,18-20,25,29,31H,12-17,21-23H2,1-4H3,(H,39,42)/t29-,31+/m1/s1.
What are the key properties of benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?
benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 633.77 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[2-[(3S,4R)-3-(2-fluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66692356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).