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

C28H26FN7O3S — CID 69297042

IUPAC4-[4-[[3-(1,3-benzothiazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4scnc4c3)c(F)c2)ccn1
InChIInChI=1S/C28H26FN7O3S/c1-28(2,3)36-14-23(25(35-36)16-5-8-24-21(11-16)32-15-40-24)34-27(38)33-20-7-6-17(12-19(20)29)39-18-9-10-31-22(13-18)26(37)30-4/h5-15H,1-4H3,(H,30,37)(H2,33,34,38)
InChIKeyRCSLSXGNPDIHKL-UHFFFAOYSA-N
MW559.63 g/mol
LogP6.24
Rot. Bonds6

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

4-[4-[[3-(1,3-benzothiazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 69297042) has the molecular formula C28H26FN7O3S and a molecular weight of 559.63 g/mol. Its IUPAC name is 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-(1,3-benzothiazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
PubChem CID69297042
Molecular FormulaC28H26FN7O3S
Molecular Weight559.63 g/mol
Exact Mass559.18
IUPAC Name4-[4-[[3-(1,3-benzothiazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4scnc4c3)c(F)c2)ccn1
InChIInChI=1S/C28H26FN7O3S/c1-28(2,3)36-14-23(25(35-36)16-5-8-24-21(11-16)32-15-40-24)34-27(38)33-20-7-6-17(12-19(20)29)39-18-9-10-31-22(13-18)26(37)30-4/h5-15H,1-4H3,(H,30,37)(H2,33,34,38)
InChIKeyRCSLSXGNPDIHKL-UHFFFAOYSA-N
XLogP6.24
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.24
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-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (CID 69297042) is 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4scnc4c3)c(F)c2)ccn1.
What is the InChIKey of 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is RCSLSXGNPDIHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O3S/c1-28(2,3)36-14-23(25(35-36)16-5-8-24-21(11-16)32-15-40-24)34-27(38)33-20-7-6-17(12-19(20)29)39-18-9-10-31-22(13-18)26(37)30-4/h5-15H,1-4H3,(H,30,37)(H2,33,34,38).
What are the key properties of 4-[4-[[3-(1,3-benzothiazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[3-(1,3-benzothiazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 6.24, 6 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-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 69297042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).