bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone

C57H49F6N15O5S3 — CID 159828704

IUPACbis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone
SMILESNc1ccc(-c2ccc(F)s2)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.Nc1ccc(-c2ccc(F)s2)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.O=C(Cc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])N1CCC(c2ncc(F)cn2)C1
InChIInChI=1S/C19H15F2N5O3S.2C19H17F2N5OS/c20-12-8-22-19(23-9-12)11-5-6-25(10-11)18(27)7-14-15(26(28)29)2-1-13(24-14)16-3-4-17(21)30-16;2*20-12-8-23-19(24-9-12)11-5-6-26(10-11)18(27)7-15-13(22)1-2-14(25-15)16-3-4-17(21)28-16/h1-4,8-9,11H,5-7,10H2;2*1-4,8-9,11H,5-7,10,22H2
InChIKeyNNEGSPKFLJGIHC-UHFFFAOYSA-N
MW1234.31 g/mol
LogP9.38
Rot. Bonds13

About bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone

bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone (PubChem CID 159828704) has the molecular formula C57H49F6N15O5S3 and a molecular weight of 1234.31 g/mol. Its IUPAC name is bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone.

Molecular Properties

Compound Namebis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone
PubChem CID159828704
Molecular FormulaC57H49F6N15O5S3
Molecular Weight1234.31 g/mol
Exact Mass1233.31
IUPAC Namebis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone
SMILESNc1ccc(-c2ccc(F)s2)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.Nc1ccc(-c2ccc(F)s2)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.O=C(Cc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])N1CCC(c2ncc(F)cn2)C1
InChIInChI=1S/C19H15F2N5O3S.2C19H17F2N5OS/c20-12-8-22-19(23-9-12)11-5-6-25(10-11)18(27)7-14-15(26(28)29)2-1-13(24-14)16-3-4-17(21)30-16;2*20-12-8-23-19(24-9-12)11-5-6-26(10-11)18(27)7-15-13(22)1-2-14(25-15)16-3-4-17(21)28-16/h1-4,8-9,11H,5-7,10H2;2*1-4,8-9,11H,5-7,10,22H2
InChIKeyNNEGSPKFLJGIHC-UHFFFAOYSA-N
XLogP9.38
TPSA272.12 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.31
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone?
The IUPAC name of bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone (CID 159828704) is bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone.
What is the SMILES notation for bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone?
The canonical SMILES for bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone is Nc1ccc(-c2ccc(F)s2)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.Nc1ccc(-c2ccc(F)s2)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.O=C(Cc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])N1CCC(c2ncc(F)cn2)C1.
What is the InChIKey of bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone?
The InChIKey is NNEGSPKFLJGIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O3S.2C19H17F2N5OS/c20-12-8-22-19(23-9-12)11-5-6-25(10-11)18(27)7-14-15(26(28)29)2-1-13(24-14)16-3-4-17(21)30-16;2*20-12-8-23-19(24-9-12)11-5-6-26(10-11)18(27)7-15-13(22)1-2-14(25-15)16-3-4-17(21)28-16/h1-4,8-9,11H,5-7,10H2;2*1-4,8-9,11H,5-7,10,22H2.
What are the key properties of bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone?
bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone has a molecular weight of 1234.31 g/mol, XLogP of 9.38, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]-2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]ethanone is sourced from PubChem (CID 159828704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).