6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide

C24H25ClF4N8O3S — CID 165126549

IUPAC6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2nc(N3CCCC3)c(Cl)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1
InChIInChI=1S/C24H25ClF4N8O3S/c1-2-18-20(36-13-16(25)21(33-23(36)32-18)34-7-3-4-8-34)22(38)30-12-15-5-6-19(17(26)11-15)37-10-9-35(14-31-37)41(39,40)24(27,28)29/h5-6,11,13-14H,2-4,7-10,12H2,1H3,(H,30,38)
InChIKeyKDUDQPDUKBCFMD-UHFFFAOYSA-N
MW617.03 g/mol
LogP3.53
Rot. Bonds7

About 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide

6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide (PubChem CID 165126549) has the molecular formula C24H25ClF4N8O3S and a molecular weight of 617.03 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide
PubChem CID165126549
Molecular FormulaC24H25ClF4N8O3S
Molecular Weight617.03 g/mol
Exact Mass616.14
IUPAC Name6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2nc(N3CCCC3)c(Cl)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1
InChIInChI=1S/C24H25ClF4N8O3S/c1-2-18-20(36-13-16(25)21(33-23(36)32-18)34-7-3-4-8-34)22(38)30-12-15-5-6-19(17(26)11-15)37-10-9-35(14-31-37)41(39,40)24(27,28)29/h5-6,11,13-14H,2-4,7-10,12H2,1H3,(H,30,38)
InChIKeyKDUDQPDUKBCFMD-UHFFFAOYSA-N
XLogP3.53
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.03
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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7-chloro-2-ethyl-N-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68234864
7-chloro-2-ethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53469409
5-(4-fluorophenyl)-N,14-dimethyl-10-methylsulfonyl-3,6,10-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-4-carboxamide
CID 68063060
N-[[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)phenyl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
CID 68234752
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CID 118347958
2,6-dimethyl-N-[2-[4-(trifluoromethyl)anilino]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 145961130
N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 168299264
6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethyl-imidazo[1,2-a]pyrimidine-3-carboxamide
CID 124171113
6-chloro-2-ethyl-N-[[4-(2-fluoro-6-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 124171381

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide (CID 165126549) is 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide is CCc1nc2nc(N3CCCC3)c(Cl)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1.
What is the InChIKey of 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is KDUDQPDUKBCFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4N8O3S/c1-2-18-20(36-13-16(25)21(33-23(36)32-18)34-7-3-4-8-34)22(38)30-12-15-5-6-19(17(26)11-15)37-10-9-35(14-31-37)41(39,40)24(27,28)29/h5-6,11,13-14H,2-4,7-10,12H2,1H3,(H,30,38).
What are the key properties of 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide?
6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 617.03 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 165126549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).