ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C54H62F2N8O8 — CID 158303038

About ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 158303038) has the molecular formula C54H62F2N8O8 and a molecular weight of 989.13 g/mol. Its IUPAC name is ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 158303038
• Molecular Formula: C54H62F2N8O8
• Molecular Weight: 989.13 g/mol
• Exact Mass: 988.47
• IUPAC Name: ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: CCOC(=O)C1CCC(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4OC)cc23)CC1.COc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCC(C(=O)O)CC3)c2c1
• InChI: InChI=1S/C28H33FN4O4.C26H29FN4O4/c1-3-37-28(35)18-6-9-20(10-7-18)31-27(34)23-17-30-33-14-12-21(16-25(23)33)32-13-4-5-24(32)22-15-19(29)8-11-26(22)36-2;1-35-24-9-6-17(27)13-20(24)22-3-2-11-30(22)19-10-12-31-23(14-19)21(15-28-31)25(32)29-18-7-4-16(5-8-18)26(33)34/h8,11-12,14-18,20,24H,3-7,9-10,13H2,1-2H3,(H,31,34);6,9-10,12-16,18,22H,2-5,7-8,11H2,1H3,(H,29,32)(H,33,34)/t18?,20?,24-;16?,18?,22-/m11/s1
• InChIKey: GMSQFYZXYCVZOR-VPPJNZCWSA-N
• XLogP: 8.87
• TPSA: 181.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.13
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 158303038) is ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is CCOC(=O)C1CCC(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4OC)cc23)CC1.COc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCC(C(=O)O)CC3)c2c1.

What is the InChIKey of ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is GMSQFYZXYCVZOR-VPPJNZCWSA-N. The full InChI is InChI=1S/C28H33FN4O4.C26H29FN4O4/c1-3-37-28(35)18-6-9-20(10-7-18)31-27(34)23-17-30-33-14-12-21(16-25(23)33)32-13-4-5-24(32)22-15-19(29)8-11-26(22)36-2;1-35-24-9-6-17(27)13-20(24)22-3-2-11-30(22)19-10-12-31-23(14-19)21(15-28-31)25(32)29-18-7-4-16(5-8-18)26(33)34/h8,11-12,14-18,20,24H,3-7,9-10,13H2,1-2H3,(H,31,34);6,9-10,12-16,18,22H,2-5,7-8,11H2,1H3,(H,29,32)(H,33,34)/t18?,20?,24-;16?,18?,22-/m11/s1.

What are the key properties of ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 989.13 g/mol, XLogP of 8.87, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;4-[[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158303038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).