tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

C34H42F4N4O5 — CID 171840561

About tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 171840561) has the molecular formula C34H42F4N4O5 and a molecular weight of 662.73 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
• PubChem CID: 171840561
• Molecular Formula: C34H42F4N4O5
• Molecular Weight: 662.73 g/mol
• Exact Mass: 662.31
• IUPAC Name: tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
• SMILES: COC(=O)c1ccc([C@H]2CN(CC(F)F)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1NC1CC(F)(F)C1
• InChI: InChI=1S/C34H42F4N4O5/c1-20-13-28(45-5)25(23-9-10-42(30(20)23)32(44)47-33(2,3)4)17-41-12-11-40(19-29(35)36)18-27(41)21-7-8-24(31(43)46-6)26(14-21)39-22-15-34(37,38)16-22/h7-10,13-14,22,27,29,39H,11-12,15-19H2,1-6H3/t27-/m1/s1
• InChIKey: YZXOWAHWHWMWDW-HHHXNRCGSA-N
• XLogP: 6.86
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.73
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (CID 171840561) is tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is COC(=O)c1ccc([C@H]2CN(CC(F)F)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1NC1CC(F)(F)C1.

What is the InChIKey of tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

The InChIKey is YZXOWAHWHWMWDW-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H42F4N4O5/c1-20-13-28(45-5)25(23-9-10-42(30(20)23)32(44)47-33(2,3)4)17-41-12-11-40(19-29(35)36)18-27(41)21-7-8-24(31(43)46-6)26(14-21)39-22-15-34(37,38)16-22/h7-10,13-14,22,27,29,39H,11-12,15-19H2,1-6H3/t27-/m1/s1.

What are the key properties of tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 662.73 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 171840561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).