2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol

C22H19ClFN3OS — CID 123325567

IUPAC2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccnc(-c2cccc3cc(Cc4nc(N)c(F)cc4Cl)sc23)c1
InChIInChI=1S/C22H19ClFN3OS/c1-22(2,28)13-6-7-26-18(9-13)15-5-3-4-12-8-14(29-20(12)15)10-19-16(23)11-17(24)21(25)27-19/h3-9,11,28H,10H2,1-2H3,(H2,25,27)
InChIKeyIPXWSDYIGTZVLE-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.55
Rot. Bonds4

About 2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol

2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol (PubChem CID 123325567) has the molecular formula C22H19ClFN3OS and a molecular weight of 427.93 g/mol. Its IUPAC name is 2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol
PubChem CID123325567
Molecular FormulaC22H19ClFN3OS
Molecular Weight427.93 g/mol
Exact Mass427.09
IUPAC Name2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccnc(-c2cccc3cc(Cc4nc(N)c(F)cc4Cl)sc23)c1
InChIInChI=1S/C22H19ClFN3OS/c1-22(2,28)13-6-7-26-18(9-13)15-5-3-4-12-8-14(29-20(12)15)10-19-16(23)11-17(24)21(25)27-19/h3-9,11,28H,10H2,1-2H3,(H2,25,27)
InChIKeyIPXWSDYIGTZVLE-UHFFFAOYSA-N
XLogP5.55
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol with MolForge

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Related Compounds

N-[(R)-(2-Amino-5-Chloro-3-Fluoropyridin-4-Yl){7-[4-(2-Hydroxypropan-2-Yl)pyridin-2-Yl]-1-Benzothiophen-2-Yl}methyl]cyclopropanesulfonamide
CID 89905551
(2s)-2-(6-{5-[(6-Aminopyridin-3-Yl)sulfonyl]thiophen-2-Yl}-5-Chloropyridin-3-Yl)-1,1,1-Trifluoropropan-2-Ol
CID 76871910
N-[(R)-(6-Amino-3-chloro-2-pyridinyl)[7-[4-(1-hydroxy-1-methylethyl)-2-pyridinyl]benzo[b]thien-2-yl]methyl]cyclopropanesulfonamide
CID 72548601
N-[(R)-(2-chloro-6-fluorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
CID 89905482
N-[(R)-(6-amino-3-chloro-5-fluoro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
CID 89905917
N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
CID 76903476
2-[6-[5-[(6-Amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol
CID 122178259
N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
CID 127042206
(S)-N-((R)-(2-chlorophenyl)(7-(4-((1R)-2,2,2-trifluoro-1-hydroxy-1-methylethyl)-2-pyridinyl)-1-benzothiophen-2-yl)methyl)-2-methyl-2-propanesulfinamide
CID 70818753
N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-2-yl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide
CID 70818754
(2R)-2-(2-(2-((R)-Amino(2-chlorophenyl)methyl)-1-benzothiophen-7-yl)-4-pyridinyl)-1,1,1-trifluoro-2-propanol
CID 70818832
(2S)-2-(2-(2-((R)-amino(2-chlorophenyl)methyl)-1-benzothiophen-7-yl)-4-pyridinyl)-1,1,1-trifluoro-2-propanol
CID 70818843

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol?
The IUPAC name of 2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol (CID 123325567) is 2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol is CC(C)(O)c1ccnc(-c2cccc3cc(Cc4nc(N)c(F)cc4Cl)sc23)c1.
What is the InChIKey of 2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol?
The InChIKey is IPXWSDYIGTZVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3OS/c1-22(2,28)13-6-7-26-18(9-13)15-5-3-4-12-8-14(29-20(12)15)10-19-16(23)11-17(24)21(25)27-19/h3-9,11,28H,10H2,1-2H3,(H2,25,27).
What are the key properties of 2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol?
2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol has a molecular weight of 427.93 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(6-amino-3-chloro-5-fluoro-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 123325567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).