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

C28H26F3N5O3 — CID 67541174

IUPACethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(Nc3cc(C)ccc3F)c(C(=O)N3CCC(c4ccc(F)c(F)c4)CC3)cnc12
InChIInChI=1S/C28H26F3N5O3/c1-3-39-28(38)20-15-33-36-25(20)32-14-19(26(36)34-24-12-16(2)4-6-22(24)30)27(37)35-10-8-17(9-11-35)18-5-7-21(29)23(31)13-18/h4-7,12-15,17,34H,3,8-11H2,1-2H3
InChIKeySHOYNGMGNKBJRI-UHFFFAOYSA-N
MW537.54 g/mol
LogP5.40
Rot. Bonds6

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

ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 67541174) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID67541174
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC Nameethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(Nc3cc(C)ccc3F)c(C(=O)N3CCC(c4ccc(F)c(F)c4)CC3)cnc12
InChIInChI=1S/C28H26F3N5O3/c1-3-39-28(38)20-15-33-36-25(20)32-14-19(26(36)34-24-12-16(2)4-6-22(24)30)27(37)35-10-8-17(9-11-35)18-5-7-21(29)23(31)13-18/h4-7,12-15,17,34H,3,8-11H2,1-2H3
InChIKeySHOYNGMGNKBJRI-UHFFFAOYSA-N
XLogP5.40
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67539869
ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67541055
N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide
CID 71179050
ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67540771
N-ethylsulfonyl-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-7-(3-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540620
[7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 141364699
3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
CID 67540411
7-(2-phenylmethoxyanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540386
7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide
CID 150473184
3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
CID 67540360
N-ethylsulfonyl-7-[(2-methyl-3-pyridinyl)amino]-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541391
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 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 67541174) is ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(Nc3cc(C)ccc3F)c(C(=O)N3CCC(c4ccc(F)c(F)c4)CC3)cnc12.
What is the InChIKey of ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is SHOYNGMGNKBJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-3-39-28(38)20-15-33-36-25(20)32-14-19(26(36)34-24-12-16(2)4-6-22(24)30)27(37)35-10-8-17(9-11-35)18-5-7-21(29)23(31)13-18/h4-7,12-15,17,34H,3,8-11H2,1-2H3.
What are the key properties of ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 537.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 67541174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).