1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride

C27H33ClF3N7O3 — CID 66693344

IUPAC1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride
SMILESC[C@H](Oc1cnc(N2C[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)nc1)C1CCN(c2nc(C3(O)CCC3)no2)CC1.Cl
InChIInChI=1S/C27H32F3N7O3.ClH/c1-15(16-3-7-36(8-4-16)26-34-24(35-40-26)27(38)5-2-6-27)39-17-11-32-25(33-12-17)37-13-19(23(31)14-37)18-9-21(29)22(30)10-20(18)28;/h9-12,15-16,19,23,38H,2-8,13-14,31H2,1H3;1H/t15-,19+,23-;/m0./s1
InChIKeyVTKIBHVABABXBX-TXLBURBSSA-N
MW596.05 g/mol
LogP3.69
Rot. Bonds7

About 1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride

1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride (PubChem CID 66693344) has the molecular formula C27H33ClF3N7O3 and a molecular weight of 596.05 g/mol. Its IUPAC name is 1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride
PubChem CID66693344
Molecular FormulaC27H33ClF3N7O3
Molecular Weight596.05 g/mol
Exact Mass595.23
IUPAC Name1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride
SMILESC[C@H](Oc1cnc(N2C[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)nc1)C1CCN(c2nc(C3(O)CCC3)no2)CC1.Cl
InChIInChI=1S/C27H32F3N7O3.ClH/c1-15(16-3-7-36(8-4-16)26-34-24(35-40-26)27(38)5-2-6-27)39-17-11-32-25(33-12-17)37-13-19(23(31)14-37)18-9-21(29)22(30)10-20(18)28;/h9-12,15-16,19,23,38H,2-8,13-14,31H2,1H3;1H/t15-,19+,23-;/m0./s1
InChIKeyVTKIBHVABABXBX-TXLBURBSSA-N
XLogP3.69
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.05
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride with MolForge

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Related Compounds

(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine
CID 66696153
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[1-[1-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 123809317
(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
2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol
CID 123715013
(3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride
CID 162333655
(3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 123967251
(3R,4S)-1-[5-[(1S)-1-(1-butan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 66692517
(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
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
2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]-N-methyl-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 144535412
(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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride?
The IUPAC name of 1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride (CID 66693344) is 1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride.
What is the SMILES notation for 1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride?
The canonical SMILES for 1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride is C[C@H](Oc1cnc(N2C[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)nc1)C1CCN(c2nc(C3(O)CCC3)no2)CC1.Cl.
What is the InChIKey of 1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride?
The InChIKey is VTKIBHVABABXBX-TXLBURBSSA-N. The full InChI is InChI=1S/C27H32F3N7O3.ClH/c1-15(16-3-7-36(8-4-16)26-34-24(35-40-26)27(38)5-2-6-27)39-17-11-32-25(33-12-17)37-13-19(23(31)14-37)18-9-21(29)22(30)10-20(18)28;/h9-12,15-16,19,23,38H,2-8,13-14,31H2,1H3;1H/t15-,19+,23-;/m0./s1.
What are the key properties of 1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride?
1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride has a molecular weight of 596.05 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-ol;hydrochloride is sourced from PubChem (CID 66693344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).