N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide

C30H31FN4O4 — CID 1062358

IUPACN-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)CC(C)C)c1
InChIInChI=1S/C30H31FN4O4/c1-20(2)18-34(30(37)22-14-25(38-3)16-26(15-22)39-4)19-29(36)32-28-17-27(21-8-6-5-7-9-21)33-35(28)24-12-10-23(31)11-13-24/h5-17,20H,18-19H2,1-4H3,(H,32,36)
InChIKeyTYYITINHJVLWCE-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.43
Rot. Bonds10

About N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide (PubChem CID 1062358) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
PubChem CID1062358
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC NameN-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)CC(C)C)c1
InChIInChI=1S/C30H31FN4O4/c1-20(2)18-34(30(37)22-14-25(38-3)16-26(15-22)39-4)19-29(36)32-28-17-27(21-8-6-5-7-9-21)33-35(28)24-12-10-23(31)11-13-24/h5-17,20H,18-19H2,1-4H3,(H,32,36)
InChIKeyTYYITINHJVLWCE-UHFFFAOYSA-N
XLogP5.43
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 42732655
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 1052090
3-methoxy-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42731959
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide
CID 5175166
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 1062339
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)-4-phenylbenzamide
CID 42732118
ethyl 2-[[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate
CID 42732608
2-[benzylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4225378
(2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylbutanamide
CID 92514790
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4587676
2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3992046
2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3891132

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide (CID 1062358) is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide is COc1cc(OC)cc(C(=O)N(CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)CC(C)C)c1.
What is the InChIKey of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide?
The InChIKey is TYYITINHJVLWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-20(2)18-34(30(37)22-14-25(38-3)16-26(15-22)39-4)19-29(36)32-28-17-27(21-8-6-5-7-9-21)33-35(28)24-12-10-23(31)11-13-24/h5-17,20H,18-19H2,1-4H3,(H,32,36).
What are the key properties of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide?
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide has a molecular weight of 530.60 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 1062358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).