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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Related Compounds

CID 25066467
CID 25066467
CID 17941505
CID 17941505
CID 42628843
CID 42628843
CID 25218470
CID 25218470
CID 2512205
CID 2512205
CID 17751188
CID 17751188
CID 17941464
CID 17941464
CID 24859856
CID 24859856
CID 44132209
CID 44132209
CID 44132212
CID 44132212
CID 44132533
CID 44132533
CID 44133177
CID 44133177

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).