propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate

C33H46F2N4O5 — CID 147137011

IUPACpropan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)CCOc2cnc(N3C[C@H](CC(=O)OC(C)(C)C)[C@@H](c4ccc(F)cc4F)C3)nc2)CC1
InChIInChI=1S/C33H46F2N4O5/c1-21(2)43-32(41)38-12-9-23(10-13-38)22(3)11-14-42-26-17-36-31(37-18-26)39-19-24(15-30(40)44-33(4,5)6)28(20-39)27-8-7-25(34)16-29(27)35/h7-8,16-18,21-24,28H,9-15,19-20H2,1-6H3/t22-,24+,28+/m1/s1
InChIKeyBRJCAJKXEDDZHG-FUCNBRFFSA-N
MW616.75 g/mol
LogP6.37
Rot. Bonds10

About propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate

propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate (PubChem CID 147137011) has the molecular formula C33H46F2N4O5 and a molecular weight of 616.75 g/mol. Its IUPAC name is propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
PubChem CID147137011
Molecular FormulaC33H46F2N4O5
Molecular Weight616.75 g/mol
Exact Mass616.34
IUPAC Namepropan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)CCOc2cnc(N3C[C@H](CC(=O)OC(C)(C)C)[C@@H](c4ccc(F)cc4F)C3)nc2)CC1
InChIInChI=1S/C33H46F2N4O5/c1-21(2)43-32(41)38-12-9-23(10-13-38)22(3)11-14-42-26-17-36-31(37-18-26)39-19-24(15-30(40)44-33(4,5)6)28(20-39)27-8-7-25(34)16-29(27)35/h7-8,16-18,21-24,28H,9-15,19-20H2,1-6H3/t22-,24+,28+/m1/s1
InChIKeyBRJCAJKXEDDZHG-FUCNBRFFSA-N
XLogP6.37
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate (CID 147137011) is propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC([C@H](C)CCOc2cnc(N3C[C@H](CC(=O)OC(C)(C)C)[C@@H](c4ccc(F)cc4F)C3)nc2)CC1.
What is the InChIKey of propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate?
The InChIKey is BRJCAJKXEDDZHG-FUCNBRFFSA-N. The full InChI is InChI=1S/C33H46F2N4O5/c1-21(2)43-32(41)38-12-9-23(10-13-38)22(3)11-14-42-26-17-36-31(37-18-26)39-19-24(15-30(40)44-33(4,5)6)28(20-39)27-8-7-25(34)16-29(27)35/h7-8,16-18,21-24,28H,9-15,19-20H2,1-6H3/t22-,24+,28+/m1/s1.
What are the key properties of propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate?
propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate has a molecular weight of 616.75 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 147137011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).