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

C33H38N6O5 — CID 69345498

IUPAC4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cccnc3)cc2)n(-c2ccc(OCCC3CCN(C(=O)O)CC3)cc2)n1
InChIInChI=1S/C33H38N6O5/c1-33(2,3)29-21-30(36-31(40)35-24-6-10-27(11-7-24)44-28-5-4-17-34-22-28)39(37-29)25-8-12-26(13-9-25)43-20-16-23-14-18-38(19-15-23)32(41)42/h4-13,17,21-23H,14-16,18-20H2,1-3H3,(H,41,42)(H2,35,36,40)
InChIKeyMXQHIYDJLUZFOG-UHFFFAOYSA-N
MW598.70 g/mol
LogP7.16
Rot. Bonds9

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

4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid (PubChem CID 69345498) has the molecular formula C33H38N6O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid
PubChem CID69345498
Molecular FormulaC33H38N6O5
Molecular Weight598.70 g/mol
Exact Mass598.29
IUPAC Name4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cccnc3)cc2)n(-c2ccc(OCCC3CCN(C(=O)O)CC3)cc2)n1
InChIInChI=1S/C33H38N6O5/c1-33(2,3)29-21-30(36-31(40)35-24-6-10-27(11-7-24)44-28-5-4-17-34-22-28)39(37-29)25-8-12-26(13-9-25)43-20-16-23-14-18-38(19-15-23)32(41)42/h4-13,17,21-23H,14-16,18-20H2,1-3H3,(H,41,42)(H2,35,36,40)
InChIKeyMXQHIYDJLUZFOG-UHFFFAOYSA-N
XLogP7.16
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585
1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
[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
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294498
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823361
N-[[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methoxy]propanamide
CID 87785860
1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea
CID 158346622

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid (CID 69345498) is 4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cccnc3)cc2)n(-c2ccc(OCCC3CCN(C(=O)O)CC3)cc2)n1.
What is the InChIKey of 4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid?
The InChIKey is MXQHIYDJLUZFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O5/c1-33(2,3)29-21-30(36-31(40)35-24-6-10-27(11-7-24)44-28-5-4-17-34-22-28)39(37-29)25-8-12-26(13-9-25)43-20-16-23-14-18-38(19-15-23)32(41)42/h4-13,17,21-23H,14-16,18-20H2,1-3H3,(H,41,42)(H2,35,36,40).
What are the key properties of 4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid?
4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid has a molecular weight of 598.70 g/mol, XLogP of 7.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69345498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).