2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde

C42H45F4N7O5S — CID 168959009

About 2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde

2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde (PubChem CID 168959009) has the molecular formula C42H45F4N7O5S and a molecular weight of 835.92 g/mol. Its IUPAC name is 2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde
• PubChem CID: 168959009
• Molecular Formula: C42H45F4N7O5S
• Molecular Weight: 835.92 g/mol
• Exact Mass: 835.31
• IUPAC Name: 2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde
• SMILES: COc1cccc(CN(C)/N=C\c2c(C=O)n(C)c3nc(Cn4cc(CCCCOc5ccc(OCc6ccc(F)c(C(F)(F)F)c6)c(CNCCO)c5)cn4)sc23)c1
• InChI: InChI=1S/C42H45F4N7O5S/c1-51(23-28-8-6-9-32(17-28)56-3)48-22-34-37(26-55)52(2)41-40(34)59-39(50-41)25-53-24-30(20-49-53)7-4-5-16-57-33-11-13-38(31(19-33)21-47-14-15-54)58-27-29-10-12-36(43)35(18-29)42(44,45)46/h6,8-13,17-20,22,24,26,47,54H,4-5,7,14-16,21,23,25,27H2,1-3H3/b48-22-
• InChIKey: UAPWBDDMDCASIP-YUIFKNFPSA-N
• XLogP: 7.39
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.92
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde?

The IUPAC name of 2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde (CID 168959009) is 2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde.

What is the SMILES notation for 2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde?

The canonical SMILES for 2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde is COc1cccc(CN(C)/N=C\c2c(C=O)n(C)c3nc(Cn4cc(CCCCOc5ccc(OCc6ccc(F)c(C(F)(F)F)c6)c(CNCCO)c5)cn4)sc23)c1.

What is the InChIKey of 2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde?

The InChIKey is UAPWBDDMDCASIP-YUIFKNFPSA-N. The full InChI is InChI=1S/C42H45F4N7O5S/c1-51(23-28-8-6-9-32(17-28)56-3)48-22-34-37(26-55)52(2)41-40(34)59-39(50-41)25-53-24-30(20-49-53)7-4-5-16-57-33-11-13-38(31(19-33)21-47-14-15-54)58-27-29-10-12-36(43)35(18-29)42(44,45)46/h6,8-13,17-20,22,24,26,47,54H,4-5,7,14-16,21,23,25,27H2,1-3H3/b48-22-.

What are the key properties of 2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde?

2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde has a molecular weight of 835.92 g/mol, XLogP of 7.39, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazol-1-yl]methyl]-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde is sourced from PubChem (CID 168959009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).