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

C34H45F2N5O6S — CID 46913292

IUPAC4-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
SMILESCC(C)OC(=O)N1CCC([C@H](C)CCOc2cnc(N3C[C@H](c4cc(F)ccc4F)[C@@H](N)C3)nc2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H37F2N5O3.C7H8O3S/c1-17(2)37-27(35)33-9-6-19(7-10-33)18(3)8-11-36-21-13-31-26(32-14-21)34-15-23(25(30)16-34)22-12-20(28)4-5-24(22)29;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,12-14,17-19,23,25H,6-11,15-16,30H2,1-3H3;2-5H,1H3,(H,8,9,10)/t18-,23-,25+;/m1./s1
InChIKeyXGVWLRVUOPJBJH-ACKDJAOUSA-N
MW689.83 g/mol
LogP5.59
Rot. Bonds9

About 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

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 (PubChem CID 46913292) has the molecular formula C34H45F2N5O6S and a molecular weight of 689.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID46913292
Molecular FormulaC34H45F2N5O6S
Molecular Weight689.83 g/mol
Exact Mass689.31
IUPAC Name4-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
SMILESCC(C)OC(=O)N1CCC([C@H](C)CCOc2cnc(N3C[C@H](c4cc(F)ccc4F)[C@@H](N)C3)nc2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H37F2N5O3.C7H8O3S/c1-17(2)37-27(35)33-9-6-19(7-10-33)18(3)8-11-36-21-13-31-26(32-14-21)34-15-23(25(30)16-34)22-12-20(28)4-5-24(22)29;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,12-14,17-19,23,25H,6-11,15-16,30H2,1-3H3;2-5H,1H3,(H,8,9,10)/t18-,23-,25+;/m1./s1
InChIKeyXGVWLRVUOPJBJH-ACKDJAOUSA-N
XLogP5.59
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.83
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)N1CCC([C@H](C)CCOc2cnc(N3C[C@H](c4cc(F)ccc4F)[C@@H](N)C3)nc2)CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is XGVWLRVUOPJBJH-ACKDJAOUSA-N. The full InChI is InChI=1S/C27H37F2N5O3.C7H8O3S/c1-17(2)37-27(35)33-9-6-19(7-10-33)18(3)8-11-36-21-13-31-26(32-14-21)34-15-23(25(30)16-34)22-12-20(28)4-5-24(22)29;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,12-14,17-19,23,25H,6-11,15-16,30H2,1-3H3;2-5H,1H3,(H,8,9,10)/t18-,23-,25+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 689.83 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46913292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).