2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

C19H17F2N5OS — CID 158697761

IUPAC2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
SMILESNc1ccc(-c2ccc(F)s2)nc1CC(=O)N1CCC(F)(c2ncccn2)C1
InChIInChI=1S/C19H17F2N5OS/c20-16-5-4-15(28-16)13-3-2-12(22)14(25-13)10-17(27)26-9-6-19(21,11-26)18-23-7-1-8-24-18/h1-5,7-8H,6,9-11,22H2
InChIKeyIHDSKAATVQXTSU-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.96
Rot. Bonds4

About 2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 158697761) has the molecular formula C19H17F2N5OS and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
PubChem CID158697761
Molecular FormulaC19H17F2N5OS
Molecular Weight401.44 g/mol
Exact Mass401.11
IUPAC Name2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
SMILESNc1ccc(-c2ccc(F)s2)nc1CC(=O)N1CCC(F)(c2ncccn2)C1
InChIInChI=1S/C19H17F2N5OS/c20-16-5-4-15(28-16)13-3-2-12(22)14(25-13)10-17(27)26-9-6-19(21,11-26)18-23-7-1-8-24-18/h1-5,7-8H,6,9-11,22H2
InChIKeyIHDSKAATVQXTSU-UHFFFAOYSA-N
XLogP2.96
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,5-Difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233096
6-(4-Fluorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233264
6-(4-Fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233428
1-[4-[2-[(4-Fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 44171242
N-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 135234256
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone
CID 138624408
US11685744, Example 61
CID 168474652
US11685744, Example 76
CID 168474659
US11685744, Example 78
CID 168474661
US11685744, Example 79
CID 168474662
US11685744, Example 80
CID 168474663
US11685744, Example 81
CID 168474664

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (CID 158697761) is 2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is Nc1ccc(-c2ccc(F)s2)nc1CC(=O)N1CCC(F)(c2ncccn2)C1.
What is the InChIKey of 2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is IHDSKAATVQXTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5OS/c20-16-5-4-15(28-16)13-3-2-12(22)14(25-13)10-17(27)26-9-6-19(21,11-26)18-23-7-1-8-24-18/h1-5,7-8H,6,9-11,22H2.
What are the key properties of 2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 401.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 158697761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).