6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

About 6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67404556) has the molecular formula C29H37F3N4O6 and a molecular weight of 594.63 g/mol. Its IUPAC name is 6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID	67404556
Molecular Formula	C29H37F3N4O6
Molecular Weight	594.63 g/mol
Exact Mass	594.27
IUPAC Name	6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILES	COc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)O)cn2)c1CCCNC(C)C.O=C(O)C(F)(F)F
InChI	InChI=1S/C27H36N4O4.C2HF3O2/c1-17(2)28-13-5-7-22-23(6-4-8-24(22)35-3)26(32)30-19-14-20-10-11-21(15-19)31(20)25-12-9-18(16-29-25)27(33)34;3-2(4,5)1(6)7/h4,6,8-9,12,16-17,19-21,28H,5,7,10-11,13-15H2,1-3H3,(H,30,32)(H,33,34);(H,6,7)
InChIKey	ALAWHQCSICZDBZ-UHFFFAOYSA-N
XLogP	4.28
TPSA	141.09 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67404556) is 6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is COc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)O)cn2)c1CCCNC(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ALAWHQCSICZDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4.C2HF3O2/c1-17(2)28-13-5-7-22-23(6-4-8-24(22)35-3)26(32)30-19-14-20-10-11-21(15-19)31(20)25-12-9-18(16-29-25)27(33)34;3-2(4,5)1(6)7/h4,6,8-9,12,16-17,19-21,28H,5,7,10-11,13-15H2,1-3H3,(H,30,32)(H,33,34);(H,6,7).

What are the key properties of 6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 594.63 g/mol, XLogP of 4.28, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[3-methoxy-2-[3-(propan-2-ylamino)propyl]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67404556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).