4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C29H29FN4O3 — CID 1056464

IUPAC4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C29H29FN4O3/c1-19(2)33(29(36)22-10-12-23(30)13-11-22)18-26(35)31-28-27(21-8-6-5-7-9-21)20(3)32-34(28)24-14-16-25(37-4)17-15-24/h5-17,19H,18H2,1-4H3,(H,31,35)
InChIKeyNGRJDVUTYCINAK-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.48
Rot. Bonds8

About 4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 1056464) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID1056464
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C29H29FN4O3/c1-19(2)33(29(36)22-10-12-23(30)13-11-22)18-26(35)31-28-27(21-8-6-5-7-9-21)20(3)32-34(28)24-14-16-25(37-4)17-15-24/h5-17,19H,18H2,1-4H3,(H,31,35)
InChIKeyNGRJDVUTYCINAK-UHFFFAOYSA-N
XLogP5.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 1056464) is 4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is COc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of 4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is NGRJDVUTYCINAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-19(2)33(29(36)22-10-12-23(30)13-11-22)18-26(35)31-28-27(21-8-6-5-7-9-21)20(3)32-34(28)24-14-16-25(37-4)17-15-24/h5-17,19H,18H2,1-4H3,(H,31,35).
What are the key properties of 4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 500.57 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 1056464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).