tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate

C31H38FN3O3 — CID 118897276

About tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate

tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate (PubChem CID 118897276) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate
• PubChem CID: 118897276
• Molecular Formula: C31H38FN3O3
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.29
• IUPAC Name: tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC[C@H](C4CCN(CC(=O)OC(C)(C)C)CC4)CC3)cc12
• InChI: InChI=1S/C31H38FN3O3/c1-31(2,3)38-29(36)19-35-15-12-21(13-16-35)20-5-7-22(8-6-20)27-18-26-24(11-14-33-30(26)34-27)25-17-23(32)9-10-28(25)37-4/h7,9-11,14,17-18,20-21H,5-6,8,12-13,15-16,19H2,1-4H3,(H,33,34)/t20-/m0/s1
• InChIKey: IIVRBQIPYHBARH-FQEVSTJZSA-N
• XLogP: 6.61
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate (CID 118897276) is tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC[C@H](C4CCN(CC(=O)OC(C)(C)C)CC4)CC3)cc12.

What is the InChIKey of tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate?

The InChIKey is IIVRBQIPYHBARH-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-31(2,3)38-29(36)19-35-15-12-21(13-16-35)20-5-7-22(8-6-20)27-18-26-24(11-14-33-30(26)34-27)25-17-23(32)9-10-28(25)37-4/h7,9-11,14,17-18,20-21H,5-6,8,12-13,15-16,19H2,1-4H3,(H,33,34)/t20-/m0/s1.

What are the key properties of tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate?

tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate has a molecular weight of 519.66 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 118897276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).