5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one

C28H31F3N8O5S — CID 151251829

IUPAC5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCc1c2nc(-c3cc(S(=O)(=O)N4CC(NCCC(=O)C(F)(F)F)C4)cnc3OCC)n(C)c(=O)c2nn1-c1ccccn1
InChIInChI=1S/C28H31F3N8O5S/c1-4-8-20-23-24(36-39(20)22-9-6-7-11-33-22)27(41)37(3)25(35-23)19-13-18(14-34-26(19)44-5-2)45(42,43)38-15-17(16-38)32-12-10-21(40)28(29,30)31/h6-7,9,11,13-14,17,32H,4-5,8,10,12,15-16H2,1-3H3
InChIKeyNSMNYYHQTIGBQA-UHFFFAOYSA-N
MW648.67 g/mol
LogP2.41
Rot. Bonds12

About 5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one

5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 151251829) has the molecular formula C28H31F3N8O5S and a molecular weight of 648.67 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID151251829
Molecular FormulaC28H31F3N8O5S
Molecular Weight648.67 g/mol
Exact Mass648.21
IUPAC Name5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCc1c2nc(-c3cc(S(=O)(=O)N4CC(NCCC(=O)C(F)(F)F)C4)cnc3OCC)n(C)c(=O)c2nn1-c1ccccn1
InChIInChI=1S/C28H31F3N8O5S/c1-4-8-20-23-24(36-39(20)22-9-6-7-11-33-22)27(41)37(3)25(35-23)19-13-18(14-34-26(19)44-5-2)45(42,43)38-15-17(16-38)32-12-10-21(40)28(29,30)31/h6-7,9,11,13-14,17,32H,4-5,8,10,12,15-16H2,1-3H3
InChIKeyNSMNYYHQTIGBQA-UHFFFAOYSA-N
XLogP2.41
TPSA154.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.67
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one with MolForge

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Launch Full Analysis

Related Compounds

6-methyl-5-(2-propoxyphenyl)-3-propyl-2-pyrazin-2-ylpyrazolo[4,3-d]pyrimidin-7-one
CID 152597425
5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one
CID 150451467
6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-(2-propoxyphenyl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one
CID 150681830
6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propylpyrazolo[4,3-d]pyrimidin-7-one
CID 150845793
5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one
CID 150793217
5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135529109
N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide
CID 23390352
5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-propyl-1-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135816362
5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-3-pyridinyl]-3-ethyl-2-phenyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135469678
3-[[1-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]sulfonylazetidin-3-yl]amino]propyl nitrate;5-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 167710532
6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5-(2-propoxyphenyl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one
CID 151857267
2-[2-ethoxy-5-[3-(4-hydroxybutylamino)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[2-ethoxy-5-[3-(2-hydroxyethylamino)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[2-ethoxy-5-[3-[2-hydroxyethyl(methyl)amino]azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[2-ethoxy-5-[3-[3-hydroxypropyl(methyl)amino]azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 164976830

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one (CID 151251829) is 5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one is CCCc1c2nc(-c3cc(S(=O)(=O)N4CC(NCCC(=O)C(F)(F)F)C4)cnc3OCC)n(C)c(=O)c2nn1-c1ccccn1.
What is the InChIKey of 5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is NSMNYYHQTIGBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O5S/c1-4-8-20-23-24(36-39(20)22-9-6-7-11-33-22)27(41)37(3)25(35-23)19-13-18(14-34-26(19)44-5-2)45(42,43)38-15-17(16-38)32-12-10-21(40)28(29,30)31/h6-7,9,11,13-14,17,32H,4-5,8,10,12,15-16H2,1-3H3.
What are the key properties of 5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one?
5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 648.67 g/mol, XLogP of 2.41, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-5-[3-[(4,4,4-trifluoro-3-oxobutyl)amino]azetidin-1-yl]sulfonyl-3-pyridinyl]-6-methyl-3-propyl-2-pyridin-2-ylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 151251829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).