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

C33H39F2N5O5 — CID 66691950

IUPACbenzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncc(OCC3CCN(C(=O)OCc4ccccc4)CC3)cn2)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C33H39F2N5O5/c1-33(2,3)45-31(41)38-29-19-40(18-27(29)26-15-24(34)9-10-28(26)35)30-36-16-25(17-37-30)43-20-23-11-13-39(14-12-23)32(42)44-21-22-7-5-4-6-8-22/h4-10,15-17,23,27,29H,11-14,18-21H2,1-3H3,(H,38,41)/t27-,29+/m1/s1
InChIKeyNASHVVMTSWVSDL-PXJZQJOASA-N
MW623.70 g/mol
LogP5.68
Rot. Bonds8

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

benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 66691950) has the molecular formula C33H39F2N5O5 and a molecular weight of 623.70 g/mol. Its IUPAC name is benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID66691950
Molecular FormulaC33H39F2N5O5
Molecular Weight623.70 g/mol
Exact Mass623.29
IUPAC Namebenzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncc(OCC3CCN(C(=O)OCc4ccccc4)CC3)cn2)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C33H39F2N5O5/c1-33(2,3)45-31(41)38-29-19-40(18-27(29)26-15-24(34)9-10-28(26)35)30-36-16-25(17-37-30)43-20-23-11-13-39(14-12-23)32(42)44-21-22-7-5-4-6-8-22/h4-10,15-17,23,27,29H,11-14,18-21H2,1-3H3,(H,38,41)/t27-,29+/m1/s1
InChIKeyNASHVVMTSWVSDL-PXJZQJOASA-N
XLogP5.68
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate (CID 66691950) is benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CN(c2ncc(OCC3CCN(C(=O)OCc4ccccc4)CC3)cn2)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is NASHVVMTSWVSDL-PXJZQJOASA-N. The full InChI is InChI=1S/C33H39F2N5O5/c1-33(2,3)45-31(41)38-29-19-40(18-27(29)26-15-24(34)9-10-28(26)35)30-36-16-25(17-37-30)43-20-23-11-13-39(14-12-23)32(42)44-21-22-7-5-4-6-8-22/h4-10,15-17,23,27,29H,11-14,18-21H2,1-3H3,(H,38,41)/t27-,29+/m1/s1.
What are the key properties of benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 623.70 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66691950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).