2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid

C37H46N6O5 — CID 67319992

IUPAC2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)n(-c2ccc(OCCC3CCN(C(=O)O)C(C(C)(C)C)C3)cc2)n1
InChIInChI=1S/C37H46N6O5/c1-36(2,3)31-24-33(40-34(44)39-26-7-11-29(12-8-26)48-30-15-19-38-20-16-30)43(41-31)27-9-13-28(14-10-27)47-22-18-25-17-21-42(35(45)46)32(23-25)37(4,5)6/h7-16,19-20,24-25,32H,17-18,21-23H2,1-6H3,(H,45,46)(H2,39,40,44)
InChIKeyZLPVHUJJAPGWOP-UHFFFAOYSA-N
MW654.81 g/mol
LogP8.57
Rot. Bonds9

About 2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid

2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid (PubChem CID 67319992) has the molecular formula C37H46N6O5 and a molecular weight of 654.81 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid
PubChem CID67319992
Molecular FormulaC37H46N6O5
Molecular Weight654.81 g/mol
Exact Mass654.35
IUPAC Name2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)n(-c2ccc(OCCC3CCN(C(=O)O)C(C(C)(C)C)C3)cc2)n1
InChIInChI=1S/C37H46N6O5/c1-36(2,3)31-24-33(40-34(44)39-26-7-11-29(12-8-26)48-30-15-19-38-20-16-30)43(41-31)27-9-13-28(14-10-27)47-22-18-25-17-21-42(35(45)46)32(23-25)37(4,5)6/h7-16,19-20,24-25,32H,17-18,21-23H2,1-6H3,(H,45,46)(H2,39,40,44)
InChIKeyZLPVHUJJAPGWOP-UHFFFAOYSA-N
XLogP8.57
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid
CID 69345498
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-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11706834
1-[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11706019
[1-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]-3,3-dimethylbutan-2-yl] carbamate
CID 67221458
1-[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 141209874
N-[[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methoxy]propanamide
CID 87785860
4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 58385407
1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
N-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-2-(4-pyridin-4-yloxyphenyl)acetamide
CID 118194934
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea
CID 11721010
1-[1-[4-(2-aminoethoxy)phenyl]-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11613280

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid (CID 67319992) is 2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)n(-c2ccc(OCCC3CCN(C(=O)O)C(C(C)(C)C)C3)cc2)n1.
What is the InChIKey of 2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid?
The InChIKey is ZLPVHUJJAPGWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O5/c1-36(2,3)31-24-33(40-34(44)39-26-7-11-29(12-8-26)48-30-15-19-38-20-16-30)43(41-31)27-9-13-28(14-10-27)47-22-18-25-17-21-42(35(45)46)32(23-25)37(4,5)6/h7-16,19-20,24-25,32H,17-18,21-23H2,1-6H3,(H,45,46)(H2,39,40,44).
What are the key properties of 2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid has a molecular weight of 654.81 g/mol, XLogP of 8.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67319992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).