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

About 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

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 (PubChem CID 46912630) has the molecular formula C33H43F2N5O6S and a molecular weight of 675.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	46912630
Molecular Formula	C33H43F2N5O6S
Molecular Weight	675.80 g/mol
Exact Mass	675.29
IUPAC Name	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
SMILES	CC(C)OC(=O)N1CCC([C@@H](C)COc2cnc(N3C[C@@H](N)[C@H](c4cc(F)ccc4F)C3)nc2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChI	InChI=1S/C26H35F2N5O3.C7H8O3S/c1-16(2)36-26(34)32-8-6-18(7-9-32)17(3)15-35-20-11-30-25(31-12-20)33-13-22(24(29)14-33)21-10-19(27)4-5-23(21)28;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,10-12,16-18,22,24H,6-9,13-15,29H2,1-3H3;2-5H,1H3,(H,8,9,10)/t17-,22-,24+;/m0./s1
InChIKey	VRXYTHUBUASFPK-FNDCDZOXSA-N
XLogP	5.20
TPSA	148.18 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.80
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)OC(=O)N1CCC([C@@H](C)COc2cnc(N3C[C@@H](N)[C@H](c4cc(F)ccc4F)C3)nc2)CC1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 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?

The InChIKey is VRXYTHUBUASFPK-FNDCDZOXSA-N. The full InChI is InChI=1S/C26H35F2N5O3.C7H8O3S/c1-16(2)36-26(34)32-8-6-18(7-9-32)17(3)15-35-20-11-30-25(31-12-20)33-13-22(24(29)14-33)21-10-19(27)4-5-23(21)28;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,10-12,16-18,22,24H,6-9,13-15,29H2,1-3H3;2-5H,1H3,(H,8,9,10)/t17-,22-,24+;/m0./s1.

What are the key properties of 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?

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 has a molecular weight of 675.80 g/mol, XLogP of 5.20, 8 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)-1-[2-[(3S,4R)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46912630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).