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

C39H51FN6O5 — CID 67535826

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

tert-butyl N-[1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 67535826) has the molecular formula C39H51FN6O5 and a molecular weight of 702.87 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 67535826
• Molecular Formula: C39H51FN6O5
• Molecular Weight: 702.87 g/mol
• Exact Mass: 702.39
• IUPAC Name: tert-butyl N-[1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(NC(=O)c4cc(C)nn4C)cc3)NC(=O)OC(C)(C)C)C2)c(C)c2cccc(F)c21
• InChI: InChI=1S/C39H51FN6O5/c1-25-21-33(44(6)43-25)37(48)41-29-16-14-27(15-17-29)22-30(42-38(49)51-39(3,4)5)23-34(47)45-18-9-11-28(24-45)35-26(2)31-12-8-13-32(40)36(31)46(35)19-10-20-50-7/h8,12-17,21,28,30H,9-11,18-20,22-24H2,1-7H3,(H,41,48)(H,42,49)
• InChIKey: FNURXYUYEHOHEI-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.87
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 67535826) is tert-butyl N-[1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(NC(=O)c4cc(C)nn4C)cc3)NC(=O)OC(C)(C)C)C2)c(C)c2cccc(F)c21.

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

The InChIKey is FNURXYUYEHOHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51FN6O5/c1-25-21-33(44(6)43-25)37(48)41-29-16-14-27(15-17-29)22-30(42-38(49)51-39(3,4)5)23-34(47)45-18-9-11-28(24-45)35-26(2)31-12-8-13-32(40)36(31)46(35)19-10-20-50-7/h8,12-17,21,28,30H,9-11,18-20,22-24H2,1-7H3,(H,41,48)(H,42,49).

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

tert-butyl N-[1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 702.87 g/mol, XLogP of 6.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67535826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).