4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C24H20FN5O5S — CID 170160377

IUPAC4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2cc3c(-c4cn(C5CS(=O)(=O)C5)nc4-c4ccc(F)cc4)ncnc3o2)CC1
InChIInChI=1S/C24H20FN5O5S/c25-16-3-1-15(2-4-16)21-19(10-30(28-21)17-11-36(33,34)12-17)22-18-9-20(35-23(18)27-13-26-22)14-5-7-29(8-6-14)24(31)32/h1-5,9-10,13,17H,6-8,11-12H2,(H,31,32)
InChIKeyHGUITYNHVTWJOI-UHFFFAOYSA-N
MW509.52 g/mol
LogP3.63
Rot. Bonds4

About 4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 170160377) has the molecular formula C24H20FN5O5S and a molecular weight of 509.52 g/mol. Its IUPAC name is 4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID170160377
Molecular FormulaC24H20FN5O5S
Molecular Weight509.52 g/mol
Exact Mass509.12
IUPAC Name4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2cc3c(-c4cn(C5CS(=O)(=O)C5)nc4-c4ccc(F)cc4)ncnc3o2)CC1
InChIInChI=1S/C24H20FN5O5S/c25-16-3-1-15(2-4-16)21-19(10-30(28-21)17-11-36(33,34)12-17)22-18-9-20(35-23(18)27-13-26-22)14-5-7-29(8-6-14)24(31)32/h1-5,9-10,13,17H,6-8,11-12H2,(H,31,32)
InChIKeyHGUITYNHVTWJOI-UHFFFAOYSA-N
XLogP3.63
TPSA131.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

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Related Compounds

1-[(3S)-3-[3-(4-fluorophenyl)-4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
CID 175680444
3-[4-(6-bromofuro[2,3-d]pyrimidin-4-yl)-3-(4-iodophenyl)pyrazol-1-yl]thietane 1,1-dioxide
CID 176613905
4-[1-[(3R,4S)-3-fluorooxan-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-phenylfuro[2,3-d]pyrimidine
CID 170172476
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 151937084
4-(6-fluoroquinolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 155270648
[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 86948059
4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 176613917
[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 167928485
[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate
CID 169231460
2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120690598
[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 112800819

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 170160377) is 4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(c2cc3c(-c4cn(C5CS(=O)(=O)C5)nc4-c4ccc(F)cc4)ncnc3o2)CC1.
What is the InChIKey of 4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is HGUITYNHVTWJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O5S/c25-16-3-1-15(2-4-16)21-19(10-30(28-21)17-11-36(33,34)12-17)22-18-9-20(35-23(18)27-13-26-22)14-5-7-29(8-6-14)24(31)32/h1-5,9-10,13,17H,6-8,11-12H2,(H,31,32).
What are the key properties of 4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 509.52 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 170160377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).