1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid

C29H35FN6O4 — CID 91970768

IUPAC1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid
SMILESCOc1cccc(F)c1CN1CC(NC(=O)C2CCC3NNC(c4ccc5nccn5c4)C3C2)CC(C(=O)O)C1
InChIInChI=1S/C29H35FN6O4/c1-40-25-4-2-3-23(30)22(25)16-35-13-19(29(38)39)11-20(15-35)32-28(37)17-5-7-24-21(12-17)27(34-33-24)18-6-8-26-31-9-10-36(26)14-18/h2-4,6,8-10,14,17,19-21,24,27,33-34H,5,7,11-13,15-16H2,1H3,(H,32,37)(H,38,39)
InChIKeyUWGZGZMJGYZLBM-UHFFFAOYSA-N
MW550.64 g/mol
LogP2.51
Rot. Bonds7

About 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid

1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid (PubChem CID 91970768) has the molecular formula C29H35FN6O4 and a molecular weight of 550.64 g/mol. Its IUPAC name is 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid
PubChem CID91970768
Molecular FormulaC29H35FN6O4
Molecular Weight550.64 g/mol
Exact Mass550.27
IUPAC Name1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid
SMILESCOc1cccc(F)c1CN1CC(NC(=O)C2CCC3NNC(c4ccc5nccn5c4)C3C2)CC(C(=O)O)C1
InChIInChI=1S/C29H35FN6O4/c1-40-25-4-2-3-23(30)22(25)16-35-13-19(29(38)39)11-20(15-35)32-28(37)17-5-7-24-21(12-17)27(34-33-24)18-6-8-26-31-9-10-36(26)14-18/h2-4,6,8-10,14,17,19-21,24,27,33-34H,5,7,11-13,15-16H2,1H3,(H,32,37)(H,38,39)
InChIKeyUWGZGZMJGYZLBM-UHFFFAOYSA-N
XLogP2.51
TPSA120.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid (CID 91970768) is 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid is COc1cccc(F)c1CN1CC(NC(=O)C2CCC3NNC(c4ccc5nccn5c4)C3C2)CC(C(=O)O)C1.
What is the InChIKey of 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid?
The InChIKey is UWGZGZMJGYZLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O4/c1-40-25-4-2-3-23(30)22(25)16-35-13-19(29(38)39)11-20(15-35)32-28(37)17-5-7-24-21(12-17)27(34-33-24)18-6-8-26-31-9-10-36(26)14-18/h2-4,6,8-10,14,17,19-21,24,27,33-34H,5,7,11-13,15-16H2,1H3,(H,32,37)(H,38,39).
What are the key properties of 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid?
1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid has a molecular weight of 550.64 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 91970768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).