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

C22H19ClFN3OS — CID 123228682

IUPAC2-[2-[2-[(2-amino-5-chloro-3-fluoro-4-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccnc(-c2cccc3cc(Cc4c(Cl)cnc(N)c4F)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)10-16-17(23)11-27-21(25)19(16)24/h3-9,11,28H,10H2,1-2H3,(H2,25,27)
InChIKeyBKSPDNOIOFBQNU-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.55
Rot. Bonds4

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

2-[2-[2-[(2-amino-5-chloro-3-fluoro-4-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol (PubChem CID 123228682) has the molecular formula C22H19ClFN3OS and a molecular weight of 427.93 g/mol. Its IUPAC name is 2-[2-[2-[(2-amino-5-chloro-3-fluoro-4-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-[(2-amino-5-chloro-3-fluoro-4-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol
PubChem CID123228682
Molecular FormulaC22H19ClFN3OS
Molecular Weight427.93 g/mol
Exact Mass427.09
IUPAC Name2-[2-[2-[(2-amino-5-chloro-3-fluoro-4-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccnc(-c2cccc3cc(Cc4c(Cl)cnc(N)c4F)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)10-16-17(23)11-27-21(25)19(16)24/h3-9,11,28H,10H2,1-2H3,(H2,25,27)
InChIKeyBKSPDNOIOFBQNU-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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2-amino-5-chloro-3-fluoro-4-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol?
The IUPAC name of 2-[2-[2-[(2-amino-5-chloro-3-fluoro-4-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol (CID 123228682) is 2-[2-[2-[(2-amino-5-chloro-3-fluoro-4-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-[(2-amino-5-chloro-3-fluoro-4-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[2-[2-[(2-amino-5-chloro-3-fluoro-4-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol is CC(C)(O)c1ccnc(-c2cccc3cc(Cc4c(Cl)cnc(N)c4F)sc23)c1.
What is the InChIKey of 2-[2-[2-[(2-amino-5-chloro-3-fluoro-4-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol?
The InChIKey is BKSPDNOIOFBQNU-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)10-16-17(23)11-27-21(25)19(16)24/h3-9,11,28H,10H2,1-2H3,(H2,25,27).
What are the key properties of 2-[2-[2-[(2-amino-5-chloro-3-fluoro-4-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol?
2-[2-[2-[(2-amino-5-chloro-3-fluoro-4-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-[(2-amino-5-chloro-3-fluoro-4-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 123228682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).