2-[(3R,4S)-3-amino-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide

C30H38F2N8O3 — CID 89418416

IUPAC2-[(3R,4S)-3-amino-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide
SMILESC=C/C(F)=C\C=C(\F)C[C@H]1CN(c2ncc(C(=O)N(C3CC3)C3CCN(c4nc([C@H]5CCCO5)no4)CC3)cn2)C[C@@H]1N
InChIInChI=1S/C30H38F2N8O3/c1-2-21(31)5-6-22(32)14-19-17-39(18-25(19)33)29-34-15-20(16-35-29)28(41)40(23-7-8-23)24-9-11-38(12-10-24)30-36-27(37-43-30)26-4-3-13-42-26/h2,5-6,15-16,19,23-26H,1,3-4,7-14,17-18,33H2/b21-5+,22-6+/t19-,25-,26+/m0/s1
InChIKeyMHFVVBGFUAZBHT-ZOJSVSOPSA-N
MW596.68 g/mol
LogP4.03
Rot. Bonds10

About 2-[(3R,4S)-3-amino-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide

2-[(3R,4S)-3-amino-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide (PubChem CID 89418416) has the molecular formula C30H38F2N8O3 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-[(3R,4S)-3-amino-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-amino-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide
PubChem CID89418416
Molecular FormulaC30H38F2N8O3
Molecular Weight596.68 g/mol
Exact Mass596.30
IUPAC Name2-[(3R,4S)-3-amino-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide
SMILESC=C/C(F)=C\C=C(\F)C[C@H]1CN(c2ncc(C(=O)N(C3CC3)C3CCN(c4nc([C@H]5CCCO5)no4)CC3)cn2)C[C@@H]1N
InChIInChI=1S/C30H38F2N8O3/c1-2-21(31)5-6-22(32)14-19-17-39(18-25(19)33)29-34-15-20(16-35-29)28(41)40(23-7-8-23)24-9-11-38(12-10-24)30-36-27(37-43-30)26-4-3-13-42-26/h2,5-6,15-16,19,23-26H,1,3-4,7-14,17-18,33H2/b21-5+,22-6+/t19-,25-,26+/m0/s1
InChIKeyMHFVVBGFUAZBHT-ZOJSVSOPSA-N
XLogP4.03
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(3R,4S)-3-amino-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-amino-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-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-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide (CID 89418416) is 2-[(3R,4S)-3-amino-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-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-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-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-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide is C=C/C(F)=C\C=C(\F)C[C@H]1CN(c2ncc(C(=O)N(C3CC3)C3CCN(c4nc([C@H]5CCCO5)no4)CC3)cn2)C[C@@H]1N.
What is the InChIKey of 2-[(3R,4S)-3-amino-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide?
The InChIKey is MHFVVBGFUAZBHT-ZOJSVSOPSA-N. The full InChI is InChI=1S/C30H38F2N8O3/c1-2-21(31)5-6-22(32)14-19-17-39(18-25(19)33)29-34-15-20(16-35-29)28(41)40(23-7-8-23)24-9-11-38(12-10-24)30-36-27(37-43-30)26-4-3-13-42-26/h2,5-6,15-16,19,23-26H,1,3-4,7-14,17-18,33H2/b21-5+,22-6+/t19-,25-,26+/m0/s1.
What are the key properties of 2-[(3R,4S)-3-amino-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide?
2-[(3R,4S)-3-amino-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 4.03, 10 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-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-N-cyclopropyl-N-[1-[3-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89418416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).