4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide

C29H32N6O4 — CID 58385407

IUPAC4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(C(=O)N(C)C)c3)cc2)cc1
InChIInChI=1S/C29H32N6O4/c1-29(2,3)25-18-26(35(33-25)20-9-13-21(38-6)14-10-20)32-28(37)31-19-7-11-22(12-8-19)39-23-15-16-30-24(17-23)27(36)34(4)5/h7-18H,1-6H3,(H2,31,32,37)
InChIKeyWDIIAVLEENFUAJ-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.71
Rot. Bonds7

About 4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide

4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 58385407) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
PubChem CID58385407
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Name4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(C(=O)N(C)C)c3)cc2)cc1
InChIInChI=1S/C29H32N6O4/c1-29(2,3)25-18-26(35(33-25)20-9-13-21(38-6)14-10-20)32-28(37)31-19-7-11-22(12-8-19)39-23-15-16-30-24(17-23)27(36)34(4)5/h7-18H,1-6H3,(H2,31,32,37)
InChIKeyWDIIAVLEENFUAJ-UHFFFAOYSA-N
XLogP5.71
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-ethylpyridine-2-carboxamide
CID 143480007
1-[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11706019
1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11511705
1-[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 141209874
1-[4-[(2-amino-4-pyridinyl)oxy]phenyl]-3-[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]urea
CID 69149423
4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide
CID 58385344
N-[[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methoxy]propanamide
CID 87785860
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294498
[1-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]-3,3-dimethylbutan-2-yl] carbamate
CID 67221458
4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385468
4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N-methyl-N-phenylpyridine-2-carboxamide
CID 23570463
1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea
CID 11526243

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide (CID 58385407) is 4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(C(=O)N(C)C)c3)cc2)cc1.
What is the InChIKey of 4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is WDIIAVLEENFUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-29(2,3)25-18-26(35(33-25)20-9-13-21(38-6)14-10-20)32-28(37)31-19-7-11-22(12-8-19)39-23-15-16-30-24(17-23)27(36)34(4)5/h7-18H,1-6H3,(H2,31,32,37).
What are the key properties of 4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide?
4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 58385407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).