1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one

C25H36F2N8O3 — CID 54755242

IUPAC1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
SMILESCC(C)c1noc(N2CCC([C@H](C)Oc3cnc(N4C[C@H](N)[C@@H](N5CC(F)(F)CCC5=O)C4)nc3)CC2)n1
InChIInChI=1S/C25H36F2N8O3/c1-15(2)22-31-24(38-32-22)33-8-5-17(6-9-33)16(3)37-18-10-29-23(30-11-18)34-12-19(28)20(13-34)35-14-25(26,27)7-4-21(35)36/h10-11,15-17,19-20H,4-9,12-14,28H2,1-3H3/t16-,19-,20-/m0/s1
InChIKeyRTJQDOREJBPOQO-VDGAXYAQSA-N
MW534.61 g/mol
LogP2.44
Rot. Bonds7

About 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one

1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one (PubChem CID 54755242) has the molecular formula C25H36F2N8O3 and a molecular weight of 534.61 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
PubChem CID54755242
Molecular FormulaC25H36F2N8O3
Molecular Weight534.61 g/mol
Exact Mass534.29
IUPAC Name1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
SMILESCC(C)c1noc(N2CCC([C@H](C)Oc3cnc(N4C[C@H](N)[C@@H](N5CC(F)(F)CCC5=O)C4)nc3)CC2)n1
InChIInChI=1S/C25H36F2N8O3/c1-15(2)22-31-24(38-32-22)33-8-5-17(6-9-33)16(3)37-18-10-29-23(30-11-18)34-12-19(28)20(13-34)35-14-25(26,27)7-4-21(35)36/h10-11,15-17,19-20H,4-9,12-14,28H2,1-3H3/t16-,19-,20-/m0/s1
InChIKeyRTJQDOREJBPOQO-VDGAXYAQSA-N
XLogP2.44
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one with MolForge

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Related Compounds

1-[(3S,4S)-4-amino-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]-5,5-difluoropiperidin-2-one
CID 46913503
tert-butyl N-[(3S,4S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-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]carbamate
CID 66615425
1-[4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride
CID 66693291
1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-methylpyridin-2-one
CID 66693594
1-[(3S,4R)-4-amino-1-[5-[(1S)-1-[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-methylpyridin-2-one
CID 66693595
1-[(3S,4S)-4-amino-1-[5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one
CID 66693772
1-[4-Amino-1-[5-[piperidin-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one
CID 66693773
1-[(3R,4R)-4-amino-1-[5-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one
CID 66693774
1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one
CID 66693834
1-[4-amino-1-[5-[(1S)-1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one
CID 66693835
1-[(3R,4R)-4-amino-1-[5-[(1S)-1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5-fluoropyridin-2-one
CID 66693836
(3R,4S)-4-(3,6-difluorocyclohexa-1,5-dien-1-yl)-1-[5-[[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-amine
CID 66696027

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
The IUPAC name of 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one (CID 54755242) is 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one.
What is the SMILES notation for 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
The canonical SMILES for 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one is CC(C)c1noc(N2CCC([C@H](C)Oc3cnc(N4C[C@H](N)[C@@H](N5CC(F)(F)CCC5=O)C4)nc3)CC2)n1.
What is the InChIKey of 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
The InChIKey is RTJQDOREJBPOQO-VDGAXYAQSA-N. The full InChI is InChI=1S/C25H36F2N8O3/c1-15(2)22-31-24(38-32-22)33-8-5-17(6-9-33)16(3)37-18-10-29-23(30-11-18)34-12-19(28)20(13-34)35-14-25(26,27)7-4-21(35)36/h10-11,15-17,19-20H,4-9,12-14,28H2,1-3H3/t16-,19-,20-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one?
1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one has a molecular weight of 534.61 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one is sourced from PubChem (CID 54755242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).