tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate

C38H49FN6O5 — CID 67536377

About tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate (PubChem CID 67536377) has the molecular formula C38H49FN6O5 and a molecular weight of 688.85 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 67536377
• Molecular Formula: C38H49FN6O5
• Molecular Weight: 688.85 g/mol
• Exact Mass: 688.37
• IUPAC Name: tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(N(C)C(=O)c4ccn[nH]4)cc3)NC(=O)OC(C)(C)C)C2)c(C)c2cccc(F)c21
• InChI: InChI=1S/C38H49FN6O5/c1-25-30-11-7-12-31(39)35(30)45(20-9-21-49-6)34(25)27-10-8-19-44(24-27)33(46)23-28(41-37(48)50-38(2,3)4)22-26-13-15-29(16-14-26)43(5)36(47)32-17-18-40-42-32/h7,11-18,27-28H,8-10,19-24H2,1-6H3,(H,40,42)(H,41,48)
• InChIKey: FMMCZQDGGLWVPV-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 121.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.85
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate (CID 67536377) is tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate is COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(N(C)C(=O)c4ccn[nH]4)cc3)NC(=O)OC(C)(C)C)C2)c(C)c2cccc(F)c21.

What is the InChIKey of tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate?

The InChIKey is FMMCZQDGGLWVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49FN6O5/c1-25-30-11-7-12-31(39)35(30)45(20-9-21-49-6)34(25)27-10-8-19-44(24-27)33(46)23-28(41-37(48)50-38(2,3)4)22-26-13-15-29(16-14-26)43(5)36(47)32-17-18-40-42-32/h7,11-18,27-28H,8-10,19-24H2,1-6H3,(H,40,42)(H,41,48).

What are the key properties of tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate?

tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate has a molecular weight of 688.85 g/mol, XLogP of 6.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[methyl(1H-pyrazole-5-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67536377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).