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

C34H41F2N7O7S — CID 46917224

IUPAC4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-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](c5cc(F)ccc5F)[C@@H](N)C4)nc3)no2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H33F2N7O4.C7H8O3S/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)20-10-18(28)4-5-22(20)29;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,10-12,15-16,19,21,23H,6-9,13-14,30H2,1-3H3;2-5H,1H3,(H,8,9,10)/t16-,21-,23+;/m1./s1
InChIKeyXKMHSGJISWUPKU-PVUXJSSZSA-N
MW729.81 g/mol
LogP5.06
Rot. Bonds8

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

4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate (PubChem CID 46917224) has the molecular formula C34H41F2N7O7S and a molecular weight of 729.81 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
PubChem CID46917224
Molecular FormulaC34H41F2N7O7S
Molecular Weight729.81 g/mol
Exact Mass729.28
IUPAC Name4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-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](c5cc(F)ccc5F)[C@@H](N)C4)nc3)no2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H33F2N7O4.C7H8O3S/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)20-10-18(28)4-5-22(20)29;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,10-12,15-16,19,21,23H,6-9,13-14,30H2,1-3H3;2-5H,1H3,(H,8,9,10)/t16-,21-,23+;/m1./s1
InChIKeyXKMHSGJISWUPKU-PVUXJSSZSA-N
XLogP5.06
TPSA187.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.81
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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Related Compounds

propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 46917188
4-methylbenzenesulfonic acid;propan-2-yl 4-[(2R)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate
CID 87071603
4-methylbenzenesulfonic acid;propan-2-yl 4-[(2R)-1-[2-[(3S,4R)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate
CID 46912630
4-methylbenzenesulfonic acid;propan-2-yl 4-[(2R)-4-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
CID 46913292
4-methylbenzenesulfonic acid;propan-2-yl 4-[[3-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 46917171
4-methylbenzenesulfonic acid;propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-amino-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
CID 46913296
propan-2-yl 4-[(1R)-1-[5-[5-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]ethoxy]piperidine-1-carboxylate
CID 46917190
propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 91294813
(3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid
CID 87071741
(1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
CID 54755726
(3R,4S)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;4-methylbenzenesulfonic acid
CID 87071983
(3S,4R)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;4-methylbenzenesulfonic acid
CID 46913700

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
The IUPAC name of 4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate (CID 46917224) is 4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
The canonical SMILES for 4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-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](c5cc(F)ccc5F)[C@@H](N)C4)nc3)no2)CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
The InChIKey is XKMHSGJISWUPKU-PVUXJSSZSA-N. The full InChI is InChI=1S/C27H33F2N7O4.C7H8O3S/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)20-10-18(28)4-5-22(20)29;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,10-12,15-16,19,21,23H,6-9,13-14,30H2,1-3H3;2-5H,1H3,(H,8,9,10)/t16-,21-,23+;/m1./s1.
What are the key properties of 4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate has a molecular weight of 729.81 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 46917224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).