4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

C27H24FN7O3S — CID 69295382

IUPAC4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4scnc4c3)c(F)c2)ccn1
InChIInChI=1S/C27H24FN7O3S/c1-15(2)35-13-23(25(34-35)16-4-7-24-21(10-16)31-14-39-24)33-27(37)32-20-6-5-17(11-19(20)28)38-18-8-9-30-22(12-18)26(36)29-3/h4-15H,1-3H3,(H,29,36)(H2,32,33,37)
InChIKeyXIYNUZOYCJMVJJ-UHFFFAOYSA-N
MW545.60 g/mol
LogP6.07
Rot. Bonds7

About 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 69295382) has the molecular formula C27H24FN7O3S and a molecular weight of 545.60 g/mol. Its IUPAC name is 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
PubChem CID69295382
Molecular FormulaC27H24FN7O3S
Molecular Weight545.60 g/mol
Exact Mass545.16
IUPAC Name4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4scnc4c3)c(F)c2)ccn1
InChIInChI=1S/C27H24FN7O3S/c1-15(2)35-13-23(25(34-35)16-4-7-24-21(10-16)31-14-39-24)33-27(37)32-20-6-5-17(11-19(20)28)38-18-8-9-30-22(12-18)26(36)29-3/h4-15H,1-3H3,(H,29,36)(H2,32,33,37)
InChIKeyXIYNUZOYCJMVJJ-UHFFFAOYSA-N
XLogP6.07
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (CID 69295382) is 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cn(C(C)C)nc3-c3ccc4scnc4c3)c(F)c2)ccn1.
What is the InChIKey of 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is XIYNUZOYCJMVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3S/c1-15(2)35-13-23(25(34-35)16-4-7-24-21(10-16)31-14-39-24)33-27(37)32-20-6-5-17(11-19(20)28)38-18-8-9-30-22(12-18)26(36)29-3/h4-15H,1-3H3,(H,29,36)(H2,32,33,37).
What are the key properties of 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 69295382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).