[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone

C28H28F3N5O4S — CID 118615576

About [7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone

[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone (PubChem CID 118615576) has the molecular formula C28H28F3N5O4S and a molecular weight of 587.62 g/mol. Its IUPAC name is [7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 118615576
• Molecular Formula: C28H28F3N5O4S
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.18
• IUPAC Name: [7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone
• SMILES: COCC1(CC(F)(F)F)CCCN1C(=O)c1nn(-c2ccsc2)c2c1COc1cc(OC)c(-c3ccn(C)n3)cc1-2
• InChI: InChI=1S/C28H28F3N5O4S/c1-34-9-5-21(32-34)18-11-19-23(12-22(18)39-3)40-13-20-24(33-36(25(19)20)17-6-10-41-14-17)26(37)35-8-4-7-27(35,16-38-2)15-28(29,30)31/h5-6,9-12,14H,4,7-8,13,15-16H2,1-3H3
• InChIKey: VLQXUBDAVWWTBA-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 83.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone (CID 118615576) is [7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone is COCC1(CC(F)(F)F)CCCN1C(=O)c1nn(-c2ccsc2)c2c1COc1cc(OC)c(-c3ccn(C)n3)cc1-2.

What is the InChIKey of [7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone?

The InChIKey is VLQXUBDAVWWTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O4S/c1-34-9-5-21(32-34)18-11-19-23(12-22(18)39-3)40-13-20-24(33-36(25(19)20)17-6-10-41-14-17)26(37)35-8-4-7-27(35,16-38-2)15-28(29,30)31/h5-6,9-12,14H,4,7-8,13,15-16H2,1-3H3.

What are the key properties of [7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone?

[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone has a molecular weight of 587.62 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-[2-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118615576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).