6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C36H45F3N6O9 — CID 118233398

About 6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118233398) has the molecular formula C36H45F3N6O9 and a molecular weight of 762.78 g/mol. Its IUPAC name is 6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• PubChem CID: 118233398
• Molecular Formula: C36H45F3N6O9
• Molecular Weight: 762.78 g/mol
• Exact Mass: 762.32
• IUPAC Name: 6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](OCCOCCOCCOCCNC(=O)[C@H]3C[C@@H]4C[C@H]3[C@@H](O)[C@H]4O)C2)c(-c2ccn[nH]2)c1
• InChI: InChI=1S/C36H45F3N6O9/c37-36(38,39)54-25-3-1-24(2-4-25)43-34(48)23-19-29(30-5-7-42-44-30)33(41-20-23)45-9-6-26(21-45)53-16-15-52-14-13-51-12-11-50-10-8-40-35(49)28-18-22-17-27(28)32(47)31(22)46/h1-5,7,19-20,22,26-28,31-32,46-47H,6,8-18,21H2,(H,40,49)(H,42,44)(H,43,48)/t22-,26+,27+,28-,31-,32+/m0/s1
• InChIKey: SYLCHASMCZNWHL-YDXHIFERSA-N
• XLogP: 2.76
• TPSA: 189.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.78
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118233398) is 6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](OCCOCCOCCOCCNC(=O)[C@H]3C[C@@H]4C[C@H]3[C@@H](O)[C@H]4O)C2)c(-c2ccn[nH]2)c1.

What is the InChIKey of 6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The InChIKey is SYLCHASMCZNWHL-YDXHIFERSA-N. The full InChI is InChI=1S/C36H45F3N6O9/c37-36(38,39)54-25-3-1-24(2-4-25)43-34(48)23-19-29(30-5-7-42-44-30)33(41-20-23)45-9-6-26(21-45)53-16-15-52-14-13-51-12-11-50-10-8-40-35(49)28-18-22-17-27(28)32(47)31(22)46/h1-5,7,19-20,22,26-28,31-32,46-47H,6,8-18,21H2,(H,40,49)(H,42,44)(H,43,48)/t22-,26+,27+,28-,31-,32+/m0/s1.

What are the key properties of 6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 762.78 g/mol, XLogP of 2.76, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118233398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).