tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate

C22H25F2N5O3 — CID 168868203

About tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 168868203) has the molecular formula C22H25F2N5O3 and a molecular weight of 445.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 168868203
• Molecular Formula: C22H25F2N5O3
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.19
• IUPAC Name: tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@H]1c1cc(NC(=O)c2cc3c(F)cc(F)cc3[nH]2)n[nH]1
• InChI: InChI=1S/C22H25F2N5O3/c1-22(2,3)32-21(31)29-7-5-4-6-18(29)16-11-19(28-27-16)26-20(30)17-10-13-14(24)8-12(23)9-15(13)25-17/h8-11,18,25H,4-7H2,1-3H3,(H2,26,27,28,30)/t18-/m0/s1
• InChIKey: PXMSWOZIZMMVHN-SFHVURJKSA-N
• XLogP: 4.88
• TPSA: 103.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 168868203) is tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1c1cc(NC(=O)c2cc3c(F)cc(F)cc3[nH]2)n[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is PXMSWOZIZMMVHN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25F2N5O3/c1-22(2,3)32-21(31)29-7-5-4-6-18(29)16-11-19(28-27-16)26-20(30)17-10-13-14(24)8-12(23)9-15(13)25-17/h8-11,18,25H,4-7H2,1-3H3,(H2,26,27,28,30)/t18-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate?

tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 4.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[3-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168868203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).