4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C28H30N6O3 — CID 11947957

IUPAC4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)ccn1
InChIInChI=1S/C28H30N6O3/c1-18-6-10-20(11-7-18)34-25(17-24(33-34)28(2,3)4)32-27(36)31-19-8-12-21(13-9-19)37-22-14-15-30-23(16-22)26(35)29-5/h6-17H,1-5H3,(H,29,35)(H2,31,32,36)
InChIKeyHOHLGEPKIHZUGO-UHFFFAOYSA-N
MW498.59 g/mol
LogP5.67
Rot. Bonds6

About 4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 11947957) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID11947957
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)ccn1
InChIInChI=1S/C28H30N6O3/c1-18-6-10-20(11-7-18)34-25(17-24(33-34)28(2,3)4)32-27(36)31-19-8-12-21(13-9-19)37-22-14-15-30-23(16-22)26(35)29-5/h6-17H,1-5H3,(H,29,35)(H2,31,32,36)
InChIKeyHOHLGEPKIHZUGO-UHFFFAOYSA-N
XLogP5.67
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 11947957) is 4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)ccn1.
What is the InChIKey of 4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is HOHLGEPKIHZUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-18-6-10-20(11-7-18)34-25(17-24(33-34)28(2,3)4)32-27(36)31-19-8-12-21(13-9-19)37-22-14-15-30-23(16-22)26(35)29-5/h6-17H,1-5H3,(H,29,35)(H2,31,32,36).
What are the key properties of 4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11947957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).