N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride

C24H28ClFN4O3S — CID 91800772

IUPACN-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@@H](NC(=O)c4cc5c(s4)CCC5)[C@@H](O)C3)c2n1.Cl
InChIInChI=1S/C24H27FN4O3S.ClH/c1-32-22-6-5-18-23(28-22)15(16(25)12-26-18)7-9-29-10-8-17(19(30)13-29)27-24(31)21-11-14-3-2-4-20(14)33-21;/h5-6,11-12,17,19,30H,2-4,7-10,13H2,1H3,(H,27,31);1H/t17-,19+;/m1./s1
InChIKeyYBERNOOPTZBPHS-ZFNKBKEPSA-N
MW507.03 g/mol
LogP3.16
Rot. Bonds6

About N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride

N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride (PubChem CID 91800772) has the molecular formula C24H28ClFN4O3S and a molecular weight of 507.03 g/mol. Its IUPAC name is N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride
PubChem CID91800772
Molecular FormulaC24H28ClFN4O3S
Molecular Weight507.03 g/mol
Exact Mass506.16
IUPAC NameN-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@@H](NC(=O)c4cc5c(s4)CCC5)[C@@H](O)C3)c2n1.Cl
InChIInChI=1S/C24H27FN4O3S.ClH/c1-32-22-6-5-18-23(28-22)15(16(25)12-26-18)7-9-29-10-8-17(19(30)13-29)27-24(31)21-11-14-3-2-4-20(14)33-21;/h5-6,11-12,17,19,30H,2-4,7-10,13H2,1H3,(H,27,31);1H/t17-,19+;/m1./s1
InChIKeyYBERNOOPTZBPHS-ZFNKBKEPSA-N
XLogP3.16
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride (CID 91800772) is N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride is COc1ccc2ncc(F)c(CCN3CC[C@@H](NC(=O)c4cc5c(s4)CCC5)[C@@H](O)C3)c2n1.Cl.
What is the InChIKey of N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride?
The InChIKey is YBERNOOPTZBPHS-ZFNKBKEPSA-N. The full InChI is InChI=1S/C24H27FN4O3S.ClH/c1-32-22-6-5-18-23(28-22)15(16(25)12-26-18)7-9-29-10-8-17(19(30)13-29)27-24(31)21-11-14-3-2-4-20(14)33-21;/h5-6,11-12,17,19,30H,2-4,7-10,13H2,1H3,(H,27,31);1H/t17-,19+;/m1./s1.
What are the key properties of N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride?
N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride has a molecular weight of 507.03 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 91800772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).