1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea

C27H29FN6O5S — CID 135604954

IUPAC1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea
SMILESCCCOc1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C27H29FN6O5S/c1-3-14-39-22-13-10-19(30-27(36)33-40(37,38)20-11-8-18(28)9-12-20)15-21(22)24-31-26(35)23-16(2)29-25(34(23)32-24)17-6-4-5-7-17/h8-13,15,17H,3-7,14H2,1-2H3,(H2,30,33,36)(H,31,32,35)
InChIKeyIHWMPEVBOGVLMW-UHFFFAOYSA-N
MW568.63 g/mol
LogP4.49
Rot. Bonds8

About 1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea

1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea (PubChem CID 135604954) has the molecular formula C27H29FN6O5S and a molecular weight of 568.63 g/mol. Its IUPAC name is 1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea.

Molecular Properties

Compound Name1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea
PubChem CID135604954
Molecular FormulaC27H29FN6O5S
Molecular Weight568.63 g/mol
Exact Mass568.19
IUPAC Name1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea
SMILESCCCOc1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C27H29FN6O5S/c1-3-14-39-22-13-10-19(30-27(36)33-40(37,38)20-11-8-18(28)9-12-20)15-21(22)24-31-26(35)23-16(2)29-25(34(23)32-24)17-6-4-5-7-17/h8-13,15,17H,3-7,14H2,1-2H3,(H2,30,33,36)(H,31,32,35)
InChIKeyIHWMPEVBOGVLMW-UHFFFAOYSA-N
XLogP4.49
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea?
The IUPAC name of 1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea (CID 135604954) is 1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea.
What is the SMILES notation for 1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea?
The canonical SMILES for 1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea is CCCOc1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea?
The InChIKey is IHWMPEVBOGVLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O5S/c1-3-14-39-22-13-10-19(30-27(36)33-40(37,38)20-11-8-18(28)9-12-20)15-21(22)24-31-26(35)23-16(2)29-25(34(23)32-24)17-6-4-5-7-17/h8-13,15,17H,3-7,14H2,1-2H3,(H2,30,33,36)(H,31,32,35).
What are the key properties of 1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea?
1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea has a molecular weight of 568.63 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)sulfonylurea is sourced from PubChem (CID 135604954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).