propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate

C27H33F2N7O4 — CID 46917223

IUPACpropan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(O[C@H](C)c2nc(-c3cnc(N4C[C@H](c5ccc(F)cc5F)[C@@H](N)C4)nc3)no2)CC1
InChIInChI=1S/C27H33F2N7O4/c1-15(2)38-27(37)35-8-6-19(7-9-35)39-16(3)25-33-24(34-40-25)17-11-31-26(32-12-17)36-13-21(23(30)14-36)20-5-4-18(28)10-22(20)29/h4-5,10-12,15-16,19,21,23H,6-9,13-14,30H2,1-3H3/t16-,21-,23+/m1/s1
InChIKeyBXKSUHFEQISXPX-VZPUWSDOSA-N
MW557.60 g/mol
LogP3.82
Rot. Bonds7

About propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate

propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate (PubChem CID 46917223) has the molecular formula C27H33F2N7O4 and a molecular weight of 557.60 g/mol. Its IUPAC name is propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
PubChem CID46917223
Molecular FormulaC27H33F2N7O4
Molecular Weight557.60 g/mol
Exact Mass557.26
IUPAC Namepropan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(O[C@H](C)c2nc(-c3cnc(N4C[C@H](c5ccc(F)cc5F)[C@@H](N)C4)nc3)no2)CC1
InChIInChI=1S/C27H33F2N7O4/c1-15(2)38-27(37)35-8-6-19(7-9-35)39-16(3)25-33-24(34-40-25)17-11-31-26(32-12-17)36-13-21(23(30)14-36)20-5-4-18(28)10-22(20)29/h4-5,10-12,15-16,19,21,23H,6-9,13-14,30H2,1-3H3/t16-,21-,23+/m1/s1
InChIKeyBXKSUHFEQISXPX-VZPUWSDOSA-N
XLogP3.82
TPSA132.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate (CID 46917223) is propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(O[C@H](C)c2nc(-c3cnc(N4C[C@H](c5ccc(F)cc5F)[C@@H](N)C4)nc3)no2)CC1.
What is the InChIKey of propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
The InChIKey is BXKSUHFEQISXPX-VZPUWSDOSA-N. The full InChI is InChI=1S/C27H33F2N7O4/c1-15(2)38-27(37)35-8-6-19(7-9-35)39-16(3)25-33-24(34-40-25)17-11-31-26(32-12-17)36-13-21(23(30)14-36)20-5-4-18(28)10-22(20)29/h4-5,10-12,15-16,19,21,23H,6-9,13-14,30H2,1-3H3/t16-,21-,23+/m1/s1.
What are the key properties of propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate has a molecular weight of 557.60 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 46917223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).