(3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine

C24H27F4N7O2 — CID 54756200

IUPAC(3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine
SMILESCC(F)(F)c1nc(N2CCC(COc3cnc(N4C[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)CC2)no1
InChIInChI=1S/C24H27F4N7O2/c1-24(27,28)21-32-23(33-37-21)34-6-4-14(5-7-34)13-36-16-9-30-22(31-10-16)35-11-18(20(29)12-35)17-8-15(25)2-3-19(17)26/h2-3,8-10,14,18,20H,4-7,11-13,29H2,1H3/t18-,20+/m1/s1
InChIKeyLGXWFQBKJXWSSM-QUCCMNQESA-N
MW521.52 g/mol
LogP3.48
Rot. Bonds7

About (3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine

(3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine (PubChem CID 54756200) has the molecular formula C24H27F4N7O2 and a molecular weight of 521.52 g/mol. Its IUPAC name is (3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine
PubChem CID54756200
Molecular FormulaC24H27F4N7O2
Molecular Weight521.52 g/mol
Exact Mass521.22
IUPAC Name(3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine
SMILESCC(F)(F)c1nc(N2CCC(COc3cnc(N4C[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)CC2)no1
InChIInChI=1S/C24H27F4N7O2/c1-24(27,28)21-32-23(33-37-21)34-6-4-14(5-7-34)13-36-16-9-30-22(31-10-16)35-11-18(20(29)12-35)17-8-15(25)2-3-19(17)26/h2-3,8-10,14,18,20H,4-7,11-13,29H2,1H3/t18-,20+/m1/s1
InChIKeyLGXWFQBKJXWSSM-QUCCMNQESA-N
XLogP3.48
TPSA106.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine (CID 54756200) is (3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine is CC(F)(F)c1nc(N2CCC(COc3cnc(N4C[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)CC2)no1.
What is the InChIKey of (3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine?
The InChIKey is LGXWFQBKJXWSSM-QUCCMNQESA-N. The full InChI is InChI=1S/C24H27F4N7O2/c1-24(27,28)21-32-23(33-37-21)34-6-4-14(5-7-34)13-36-16-9-30-22(31-10-16)35-11-18(20(29)12-35)17-8-15(25)2-3-19(17)26/h2-3,8-10,14,18,20H,4-7,11-13,29H2,1H3/t18-,20+/m1/s1.
What are the key properties of (3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine?
(3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine has a molecular weight of 521.52 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[5-[[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 54756200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).