N-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide

C32H37FN6O3S — CID 138592935

IUPACN-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(N3NCCC3C3CCCCCCCC3)cc2F)cc1)c1cnc2nccn2c1
InChIInChI=1S/C32H37FN6O3S/c33-28-19-26(39-29(15-16-37-39)24-7-5-3-1-2-4-6-8-24)11-14-30(28)43(41,42)27-12-9-23(10-13-27)20-35-31(40)25-21-36-32-34-17-18-38(32)22-25/h9-14,17-19,21-22,24,29,37H,1-8,15-16,20H2,(H,35,40)
InChIKeyVDXFOZNDRKPXGM-UHFFFAOYSA-N
MW604.75 g/mol
LogP5.47
Rot. Bonds7

About N-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide

N-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 138592935) has the molecular formula C32H37FN6O3S and a molecular weight of 604.75 g/mol. Its IUPAC name is N-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
PubChem CID138592935
Molecular FormulaC32H37FN6O3S
Molecular Weight604.75 g/mol
Exact Mass604.26
IUPAC NameN-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(N3NCCC3C3CCCCCCCC3)cc2F)cc1)c1cnc2nccn2c1
InChIInChI=1S/C32H37FN6O3S/c33-28-19-26(39-29(15-16-37-39)24-7-5-3-1-2-4-6-8-24)11-14-30(28)43(41,42)27-12-9-23(10-13-27)20-35-31(40)25-21-36-32-34-17-18-38(32)22-25/h9-14,17-19,21-22,24,29,37H,1-8,15-16,20H2,(H,35,40)
InChIKeyVDXFOZNDRKPXGM-UHFFFAOYSA-N
XLogP5.47
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-[4-fluoro-3-(propan-2-ylcarbamoyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66610455
N-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 90012908
N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66609844
N-[[4-(benzenesulfonyl)phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 71818455
N-[(4-naphthalen-1-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 56943499
N-[(4-piperazin-1-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 56943343
N-[[4-(4-fluoro-3-methoxyphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66613617
N-[[4-(4-chloro-2-ethoxyphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66609027
N-[[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66613859
N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613502
N-[[4-[3-(2-methylpropylcarbamoyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66610648
N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66613723

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide (CID 138592935) is N-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccc(N3NCCC3C3CCCCCCCC3)cc2F)cc1)c1cnc2nccn2c1.
What is the InChIKey of N-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is VDXFOZNDRKPXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O3S/c33-28-19-26(39-29(15-16-37-39)24-7-5-3-1-2-4-6-8-24)11-14-30(28)43(41,42)27-12-9-23(10-13-27)20-35-31(40)25-21-36-32-34-17-18-38(32)22-25/h9-14,17-19,21-22,24,29,37H,1-8,15-16,20H2,(H,35,40).
What are the key properties of N-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
N-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 604.75 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(5-cyclononylpyrazolidin-1-yl)-2-fluorophenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 138592935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).