1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea

C27H24FN7O2S — CID 87127693

IUPAC1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCCC6)cc5s4)cc3F)ccn2)cn1
InChIInChI=1S/C27H24FN7O2S/c1-34-16-17(15-30-34)23-14-20(8-9-29-23)37-24-7-4-18(12-21(24)28)31-26(36)33-27-32-22-6-5-19(13-25(22)38-27)35-10-2-3-11-35/h4-9,12-16H,2-3,10-11H2,1H3,(H2,31,32,33,36)
InChIKeyAHYVXIHQIMHVJM-UHFFFAOYSA-N
MW529.60 g/mol
LogP6.27
Rot. Bonds6

About 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 87127693) has the molecular formula C27H24FN7O2S and a molecular weight of 529.60 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea
PubChem CID87127693
Molecular FormulaC27H24FN7O2S
Molecular Weight529.60 g/mol
Exact Mass529.17
IUPAC Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCCC6)cc5s4)cc3F)ccn2)cn1
InChIInChI=1S/C27H24FN7O2S/c1-34-16-17(15-30-34)23-14-20(8-9-29-23)37-24-7-4-18(12-21(24)28)31-26(36)33-27-32-22-6-5-19(13-25(22)38-27)35-10-2-3-11-35/h4-9,12-16H,2-3,10-11H2,1H3,(H2,31,32,33,36)
InChIKeyAHYVXIHQIMHVJM-UHFFFAOYSA-N
XLogP6.27
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea (CID 87127693) is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCCC6)cc5s4)cc3F)ccn2)cn1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is AHYVXIHQIMHVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2S/c1-34-16-17(15-30-34)23-14-20(8-9-29-23)37-24-7-4-18(12-21(24)28)31-26(36)33-27-32-22-6-5-19(13-25(22)38-27)35-10-2-3-11-35/h4-9,12-16H,2-3,10-11H2,1H3,(H2,31,32,33,36).
What are the key properties of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea?
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 529.60 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 87127693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).