5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide

C28H30N6O3S — CID 155586350

IUPAC5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c(SC)c2)cn1
InChIInChI=1S/C28H30N6O3S/c1-28(2,3)24-16-25(34(33-24)18-9-7-6-8-10-18)32-27(36)31-21-13-11-19(15-23(21)38-5)37-20-12-14-22(30-17-20)26(35)29-4/h6-17H,1-5H3,(H,29,35)(H2,31,32,36)
InChIKeyMROPQRORRVAPAE-UHFFFAOYSA-N
MW530.65 g/mol
LogP6.08
Rot. Bonds7

About 5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide

5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 155586350) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide
PubChem CID155586350
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c(SC)c2)cn1
InChIInChI=1S/C28H30N6O3S/c1-28(2,3)24-16-25(34(33-24)18-9-7-6-8-10-18)32-27(36)31-21-13-11-19(15-23(21)38-5)37-20-12-14-22(30-17-20)26(35)29-4/h6-17H,1-5H3,(H,29,35)(H2,31,32,36)
InChIKeyMROPQRORRVAPAE-UHFFFAOYSA-N
XLogP6.08
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea
CID 155586239
4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide
CID 58385486
4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385468
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
CID 176549230
4-[4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385310
4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385379
[3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane
CID 143712332
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea
CID 164595330
4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
CID 58385355
6-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 91515893
4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate
CID 160947212
3-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylbenzamide
CID 171137737

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide (CID 155586350) is 5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c(SC)c2)cn1.
What is the InChIKey of 5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is MROPQRORRVAPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-28(2,3)24-16-25(34(33-24)18-9-7-6-8-10-18)32-27(36)31-21-13-11-19(15-23(21)38-5)37-20-12-14-22(30-17-20)26(35)29-4/h6-17H,1-5H3,(H,29,35)(H2,31,32,36).
What are the key properties of 5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide?
5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 155586350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).