2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide

C28H35FN8O3 — CID 71276237

IUPAC2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide
SMILESCc1ccc(F)c([C@H]2CN(c3ncc(C(=O)N(C)C4CCN(c5nc([C@@H]6CCCO6)no5)CC4)cn3)C[C@@H]2N)c1
InChIInChI=1S/C28H35FN8O3/c1-17-5-6-22(29)20(12-17)21-15-37(16-23(21)30)27-31-13-18(14-32-27)26(38)35(2)19-7-9-36(10-8-19)28-33-25(34-40-28)24-4-3-11-39-24/h5-6,12-14,19,21,23-24H,3-4,7-11,15-16,30H2,1-2H3/t21-,23+,24+/m1/s1
InChIKeyVXNAPDMDHBEHQY-NHTMILBNSA-N
MW550.64 g/mol
LogP2.83
Rot. Bonds6

About 2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide

2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide (PubChem CID 71276237) has the molecular formula C28H35FN8O3 and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide
PubChem CID71276237
Molecular FormulaC28H35FN8O3
Molecular Weight550.64 g/mol
Exact Mass550.28
IUPAC Name2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide
SMILESCc1ccc(F)c([C@H]2CN(c3ncc(C(=O)N(C)C4CCN(c5nc([C@@H]6CCCO6)no5)CC4)cn3)C[C@@H]2N)c1
InChIInChI=1S/C28H35FN8O3/c1-17-5-6-22(29)20(12-17)21-15-37(16-23(21)30)27-31-13-18(14-32-27)26(38)35(2)19-7-9-36(10-8-19)28-33-25(34-40-28)24-4-3-11-39-24/h5-6,12-14,19,21,23-24H,3-4,7-11,15-16,30H2,1-2H3/t21-,23+,24+/m1/s1
InChIKeyVXNAPDMDHBEHQY-NHTMILBNSA-N
XLogP2.83
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide (CID 71276237) is 2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide is Cc1ccc(F)c([C@H]2CN(c3ncc(C(=O)N(C)C4CCN(c5nc([C@@H]6CCCO6)no5)CC4)cn3)C[C@@H]2N)c1.
What is the InChIKey of 2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide?
The InChIKey is VXNAPDMDHBEHQY-NHTMILBNSA-N. The full InChI is InChI=1S/C28H35FN8O3/c1-17-5-6-22(29)20(12-17)21-15-37(16-23(21)30)27-31-13-18(14-32-27)26(38)35(2)19-7-9-36(10-8-19)28-33-25(34-40-28)24-4-3-11-39-24/h5-6,12-14,19,21,23-24H,3-4,7-11,15-16,30H2,1-2H3/t21-,23+,24+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide?
2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 71276237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).