N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C26H28FN5O3S — CID 92867702

About N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 92867702) has the molecular formula C26H28FN5O3S and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 92867702
• Molecular Formula: C26H28FN5O3S
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCC(=O)c4ccc(F)cc4)n3c2c1
• InChI: InChI=1S/C26H28FN5O3S/c1-5-16(4)28-23(34)18-8-11-20-21(12-18)32-25(31(24(20)35)13-15(2)3)29-30-26(32)36-14-22(33)17-6-9-19(27)10-7-17/h6-12,15-16H,5,13-14H2,1-4H3,(H,28,34)/t16-/m1/s1
• InChIKey: PABRKDSVSHVYMC-MRXNPFEDSA-N
• XLogP: 4.34
• TPSA: 98.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 92867702) is N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCC(=O)c4ccc(F)cc4)n3c2c1.

What is the InChIKey of N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is PABRKDSVSHVYMC-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28FN5O3S/c1-5-16(4)28-23(34)18-8-11-20-21(12-18)32-25(31(24(20)35)13-15(2)3)29-30-26(32)36-14-22(33)17-6-9-19(27)10-7-17/h6-12,15-16H,5,13-14H2,1-4H3,(H,28,34)/t16-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 92867702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).