1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea

C26H23FN6O3S2 — CID 70683472

IUPAC1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESCS(=O)(=O)CCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIInChI=1S/C26H23FN6O3S2/c1-38(35,36)10-9-33-14-17(12-30-33)21-13-29-25(28)23-22(15-37-24(21)23)16-5-7-19(8-6-16)31-26(34)32-20-4-2-3-18(27)11-20/h2-8,11-15H,9-10H2,1H3,(H2,28,29)(H2,31,32,34)
InChIKeyDYBGLIINTRJUKT-UHFFFAOYSA-N
MW550.64 g/mol
LogP5.24
Rot. Bonds7

About 1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea

1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea (PubChem CID 70683472) has the molecular formula C26H23FN6O3S2 and a molecular weight of 550.64 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
PubChem CID70683472
Molecular FormulaC26H23FN6O3S2
Molecular Weight550.64 g/mol
Exact Mass550.13
IUPAC Name1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESCS(=O)(=O)CCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIInChI=1S/C26H23FN6O3S2/c1-38(35,36)10-9-33-14-17(12-30-33)21-13-29-25(28)23-22(15-37-24(21)23)16-5-7-19(8-6-16)31-26(34)32-20-4-2-3-18(27)11-20/h2-8,11-15H,9-10H2,1H3,(H2,28,29)(H2,31,32,34)
InChIKeyDYBGLIINTRJUKT-UHFFFAOYSA-N
XLogP5.24
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea (CID 70683472) is 1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea is CS(=O)(=O)CCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1.
What is the InChIKey of 1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
The InChIKey is DYBGLIINTRJUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3S2/c1-38(35,36)10-9-33-14-17(12-30-33)21-13-29-25(28)23-22(15-37-24(21)23)16-5-7-19(8-6-16)31-26(34)32-20-4-2-3-18(27)11-20/h2-8,11-15H,9-10H2,1H3,(H2,28,29)(H2,31,32,34).
What are the key properties of 1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 550.64 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 70683472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).