N-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide

C23H20FN5O2S — CID 24883191

IUPACN-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide
SMILESNc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cc(-c4cc5ccccc5s4)ccn3)C2)cc1F
InChIInChI=1S/C23H20FN5O2S/c24-17-12-29(23(31)28-21(17)25)16-6-5-15(11-16)27-22(30)18-9-14(7-8-26-18)20-10-13-3-1-2-4-19(13)32-20/h1-4,7-10,12,15-16H,5-6,11H2,(H,27,30)(H2,25,28,31)/t15-,16-/m0/s1
InChIKeyYBTIDKMFVSZULE-HOTGVXAUSA-N
MW449.51 g/mol
LogP3.76
Rot. Bonds4

About N-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide

N-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide (PubChem CID 24883191) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide
PubChem CID24883191
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC NameN-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide
SMILESNc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cc(-c4cc5ccccc5s4)ccn3)C2)cc1F
InChIInChI=1S/C23H20FN5O2S/c24-17-12-29(23(31)28-21(17)25)16-6-5-15(11-16)27-22(30)18-9-14(7-8-26-18)20-10-13-3-1-2-4-19(13)32-20/h1-4,7-10,12,15-16H,5-6,11H2,(H,27,30)(H2,25,28,31)/t15-,16-/m0/s1
InChIKeyYBTIDKMFVSZULE-HOTGVXAUSA-N
XLogP3.76
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide?
The IUPAC name of N-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide (CID 24883191) is N-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide is Nc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cc(-c4cc5ccccc5s4)ccn3)C2)cc1F.
What is the InChIKey of N-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide?
The InChIKey is YBTIDKMFVSZULE-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c24-17-12-29(23(31)28-21(17)25)16-6-5-15(11-16)27-22(30)18-9-14(7-8-26-18)20-10-13-3-1-2-4-19(13)32-20/h1-4,7-10,12,15-16H,5-6,11H2,(H,27,30)(H2,25,28,31)/t15-,16-/m0/s1.
What are the key properties of N-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide?
N-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)cyclopentyl]-4-(1-benzothiophen-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 24883191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).