(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

C34H42F3N7O5S — CID 46913700

IUPAC(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
SMILESCCc1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@@H](N)[C@H](c5cc(F)c(F)cc5F)C4)nc3)CC2)n1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H34F3N7O2.C7H8O3S/c1-3-25-34-27(39-35-25)36-7-4-17(5-8-36)16(2)6-9-38-18-12-32-26(33-13-18)37-14-20(24(31)15-37)19-10-22(29)23(30)11-21(19)28;1-6-2-4-7(5-3-6)11(8,9)10/h10-13,16-17,20,24H,3-9,14-15,31H2,1-2H3;2-5H,1H3,(H,8,9,10)/t16-,20+,24-;/m1./s1
InChIKeyUBTOZPFVRHNGFZ-LPRIKIRUSA-N
MW717.82 g/mol
LogP5.33
Rot. Bonds10

About (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

(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 (PubChem CID 46913700) has the molecular formula C34H42F3N7O5S and a molecular weight of 717.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46913700
Molecular FormulaC34H42F3N7O5S
Molecular Weight717.82 g/mol
Exact Mass717.29
IUPAC Name(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
SMILESCCc1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@@H](N)[C@H](c5cc(F)c(F)cc5F)C4)nc3)CC2)n1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H34F3N7O2.C7H8O3S/c1-3-25-34-27(39-35-25)36-7-4-17(5-8-36)16(2)6-9-38-18-12-32-26(33-13-18)37-14-20(24(31)15-37)19-10-22(29)23(30)11-21(19)28;1-6-2-4-7(5-3-6)11(8,9)10/h10-13,16-17,20,24H,3-9,14-15,31H2,1-2H3;2-5H,1H3,(H,8,9,10)/t16-,20+,24-;/m1./s1
InChIKeyUBTOZPFVRHNGFZ-LPRIKIRUSA-N
XLogP5.33
TPSA160.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.82
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(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
CID 46913701
(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-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate
CID 87072010
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
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
1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 123429860
N-(1-aminopropylidene)-4-[4-[2-[3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide
CID 91547795
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
(3S,4S)-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
CID 46913507
[[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate
CID 87071625

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@@H](N)[C@H](c5cc(F)c(F)cc5F)C4)nc3)CC2)n1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (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?
The InChIKey is UBTOZPFVRHNGFZ-LPRIKIRUSA-N. The full InChI is InChI=1S/C27H34F3N7O2.C7H8O3S/c1-3-25-34-27(39-35-25)36-7-4-17(5-8-36)16(2)6-9-38-18-12-32-26(33-13-18)37-14-20(24(31)15-37)19-10-22(29)23(30)11-21(19)28;1-6-2-4-7(5-3-6)11(8,9)10/h10-13,16-17,20,24H,3-9,14-15,31H2,1-2H3;2-5H,1H3,(H,8,9,10)/t16-,20+,24-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 717.82 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46913700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).