6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

C23H21ClF3N7O3S — CID 165126671

IUPAC6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(-c2cc3n(n2)CCN(S(=O)(=O)C(F)(F)F)C3)cc1
InChIInChI=1S/C23H21ClF3N7O3S/c1-2-18-20(33-12-16(24)11-29-22(33)30-18)21(35)28-10-14-3-5-15(6-4-14)19-9-17-13-32(7-8-34(17)31-19)38(36,37)23(25,26)27/h3-6,9,11-12H,2,7-8,10,13H2,1H3,(H,28,35)
InChIKeyQZGJNQJGIDWLIB-UHFFFAOYSA-N
MW567.98 g/mol
LogP3.40
Rot. Bonds6

About 6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (PubChem CID 165126671) has the molecular formula C23H21ClF3N7O3S and a molecular weight of 567.98 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
PubChem CID165126671
Molecular FormulaC23H21ClF3N7O3S
Molecular Weight567.98 g/mol
Exact Mass567.11
IUPAC Name6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(-c2cc3n(n2)CCN(S(=O)(=O)C(F)(F)F)C3)cc1
InChIInChI=1S/C23H21ClF3N7O3S/c1-2-18-20(33-12-16(24)11-29-22(33)30-18)21(35)28-10-14-3-5-15(6-4-14)19-9-17-13-32(7-8-34(17)31-19)38(36,37)23(25,26)27/h3-6,9,11-12H,2,7-8,10,13H2,1H3,(H,28,35)
InChIKeyQZGJNQJGIDWLIB-UHFFFAOYSA-N
XLogP3.40
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.98
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3,4-dicarboxamide
CID 53469250
5-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 69936421
1-methyl-4-N-[(5-methyl-2-pyridinyl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469620
4-N-benzyl-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469814
4-N,1-dimethyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(pyridin-2-ylmethyl)pyrazole-4,5-dicarboxamide
CID 67391935
4-N-[(6-chloro-3-pyridinyl)methyl]-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 87381292
4-N-ethyl-4-N,1-dimethyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 58446918
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 90283290
US11597728, Example 347
CID 168058660
1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4,5-dicarboxamide
CID 165415461
1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4,5-dicarboxamide
CID 165415462
1-methyl-4-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-3-N-(pyridin-2-ylmethyl)pyrazole-3,4-dicarboxamide
CID 165415366

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (CID 165126671) is 6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(-c2cc3n(n2)CCN(S(=O)(=O)C(F)(F)F)C3)cc1.
What is the InChIKey of 6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is QZGJNQJGIDWLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N7O3S/c1-2-18-20(33-12-16(24)11-29-22(33)30-18)21(35)28-10-14-3-5-15(6-4-14)19-9-17-13-32(7-8-34(17)31-19)38(36,37)23(25,26)27/h3-6,9,11-12H,2,7-8,10,13H2,1H3,(H,28,35).
What are the key properties of 6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 567.98 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 165126671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).