ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C28H28FN5O3 — CID 67539869

IUPACethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(Nc3cccc(C)c3F)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12
InChIInChI=1S/C28H28FN5O3/c1-3-37-28(36)22-17-31-34-25(22)30-16-21(26(34)32-23-11-7-8-18(2)24(23)29)27(35)33-14-12-20(13-15-33)19-9-5-4-6-10-19/h4-11,16-17,20,32H,3,12-15H2,1-2H3
InChIKeyOFAMJIUNIPKJCK-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.12
Rot. Bonds6

About ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 67539869) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID67539869
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Nameethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(Nc3cccc(C)c3F)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12
InChIInChI=1S/C28H28FN5O3/c1-3-37-28(36)22-17-31-34-25(22)30-16-21(26(34)32-23-11-7-8-18(2)24(23)29)27(35)33-14-12-20(13-15-33)19-9-5-4-6-10-19/h4-11,16-17,20,32H,3,12-15H2,1-2H3
InChIKeyOFAMJIUNIPKJCK-UHFFFAOYSA-N
XLogP5.12
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67541174
7-(2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)-N-(2,2,2-trifluoroethylsulfonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541359
7-(2-phenylmethoxyanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540386
N-ethylsulfonyl-7-[(2-methyl-3-pyridinyl)amino]-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541391
[3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone
CID 67540868
7-(2-methylanilino)-6-[4-(3-methyl-2H-1,3-oxazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540840
N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide
CID 67539991
7-(cyclohexylmethylamino)-N-methylsulfonyl-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541255
methyl N-[7-(2-chloroanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcarbamate
CID 71178953
N-ethylsulfonyl-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-7-(3-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540620
7-(1H-indol-6-ylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540852
7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541337

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 67539869) is ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(Nc3cccc(C)c3F)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12.
What is the InChIKey of ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is OFAMJIUNIPKJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-3-37-28(36)22-17-31-34-25(22)30-16-21(26(34)32-23-11-7-8-18(2)24(23)29)27(35)33-14-12-20(13-15-33)19-9-5-4-6-10-19/h4-11,16-17,20,32H,3,12-15H2,1-2H3.
What are the key properties of ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 501.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 67539869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).