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

C33H38F2N6O5 — CID 71276185

IUPACbenzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncc(C(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)cn2)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C33H38F2N6O5/c1-33(2,3)46-31(43)39-28-19-41(18-26(28)25-15-23(34)9-10-27(25)35)30-36-16-22(17-37-30)29(42)38-24-11-13-40(14-12-24)32(44)45-20-21-7-5-4-6-8-21/h4-10,15-17,24,26,28H,11-14,18-20H2,1-3H3,(H,38,42)(H,39,43)/t26-,28+/m1/s1
InChIKeySROFKDCXYNJJKM-IAPPQJPRSA-N
MW636.70 g/mol
LogP4.78
Rot. Bonds7

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

benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 71276185) has the molecular formula C33H38F2N6O5 and a molecular weight of 636.70 g/mol. Its IUPAC name is benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
PubChem CID71276185
Molecular FormulaC33H38F2N6O5
Molecular Weight636.70 g/mol
Exact Mass636.29
IUPAC Namebenzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncc(C(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)cn2)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C33H38F2N6O5/c1-33(2,3)46-31(43)39-28-19-41(18-26(28)25-15-23(34)9-10-27(25)35)30-36-16-22(17-37-30)29(42)38-24-11-13-40(14-12-24)32(44)45-20-21-7-5-4-6-8-21/h4-10,15-17,24,26,28H,11-14,18-20H2,1-3H3,(H,38,42)(H,39,43)/t26-,28+/m1/s1
InChIKeySROFKDCXYNJJKM-IAPPQJPRSA-N
XLogP4.78
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.70
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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]pyrimidine-5-carbonyl]amino]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]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (CID 71276185) is benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]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]pyrimidine-5-carbonyl]amino]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]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CN(c2ncc(C(=O)NC3CCN(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]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is SROFKDCXYNJJKM-IAPPQJPRSA-N. The full InChI is InChI=1S/C33H38F2N6O5/c1-33(2,3)46-31(43)39-28-19-41(18-26(28)25-15-23(34)9-10-27(25)35)30-36-16-22(17-37-30)29(42)38-24-11-13-40(14-12-24)32(44)45-20-21-7-5-4-6-8-21/h4-10,15-17,24,26,28H,11-14,18-20H2,1-3H3,(H,38,42)(H,39,43)/t26-,28+/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]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 636.70 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 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]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71276185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).