2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid

C72H87FN14O12S — CID 157465676

IUPAC2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1.NC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1.NC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3ccsc3)cc2C(=O)O)CC1
InChIInChI=1S/C26H32N4O4.C24H28FN5O4.C22H27N5O4S/c1-18-5-7-19(8-6-18)23(31)28-20-9-10-22(21(17-20)24(32)33)29-15-11-26(12-16-29,25(27)34)30-13-3-2-4-14-30;25-19-7-3-2-6-17(19)21(31)28-16-14-18(22(32)33)20(27-15-16)29-12-8-24(9-13-29,23(26)34)30-10-4-1-5-11-30;23-21(31)22(27-7-2-1-3-8-27)5-9-26(10-6-22)18-17(20(29)30)12-16(13-24-18)25-19(28)15-4-11-32-14-15/h5-10,17H,2-4,11-16H2,1H3,(H2,27,34)(H,28,31)(H,32,33);2-3,6-7,14-15H,1,4-5,8-13H2,(H2,26,34)(H,28,31)(H,32,33);4,11-14H,1-3,5-10H2,(H2,23,31)(H,25,28)(H,29,30)
InChIKeyBULGIFRJRMHAMQ-UHFFFAOYSA-N
MW1391.64 g/mol
LogP8.14
Rot. Bonds18

About 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid

2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid (PubChem CID 157465676) has the molecular formula C72H87FN14O12S and a molecular weight of 1391.64 g/mol. Its IUPAC name is 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid
PubChem CID157465676
Molecular FormulaC72H87FN14O12S
Molecular Weight1391.64 g/mol
Exact Mass1390.63
IUPAC Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1.NC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1.NC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3ccsc3)cc2C(=O)O)CC1
InChIInChI=1S/C26H32N4O4.C24H28FN5O4.C22H27N5O4S/c1-18-5-7-19(8-6-18)23(31)28-20-9-10-22(21(17-20)24(32)33)29-15-11-26(12-16-29,25(27)34)30-13-3-2-4-14-30;25-19-7-3-2-6-17(19)21(31)28-16-14-18(22(32)33)20(27-15-16)29-12-8-24(9-13-29,23(26)34)30-10-4-1-5-11-30;23-21(31)22(27-7-2-1-3-8-27)5-9-26(10-6-22)18-17(20(29)30)12-16(13-24-18)25-19(28)15-4-11-32-14-15/h5-10,17H,2-4,11-16H2,1H3,(H2,27,34)(H,28,31)(H,32,33);2-3,6-7,14-15H,1,4-5,8-13H2,(H2,26,34)(H,28,31)(H,32,33);4,11-14H,1-3,5-10H2,(H2,23,31)(H,25,28)(H,29,30)
InChIKeyBULGIFRJRMHAMQ-UHFFFAOYSA-N
XLogP8.14
TPSA373.69 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001391.64
LogP ≤ 58.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 86769136
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807438
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid
CID 50807439
5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50807489
5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363067
5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363069
5-[(2-fluorobenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 83290164
2-acetamido-5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid;1-[3-acetyl-4-[(2-chlorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;1-[3-acetyl-4-[(4-fluorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;2-(4-carbamoylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid;5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid;5-[(2-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 159578564
2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53094075
2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 53094461
2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid
CID 46362977
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid (CID 157465676) is 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid is Cc1ccc(C(=O)Nc2ccc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1.NC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1.NC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3ccsc3)cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid?
The InChIKey is BULGIFRJRMHAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4.C24H28FN5O4.C22H27N5O4S/c1-18-5-7-19(8-6-18)23(31)28-20-9-10-22(21(17-20)24(32)33)29-15-11-26(12-16-29,25(27)34)30-13-3-2-4-14-30;25-19-7-3-2-6-17(19)21(31)28-16-14-18(22(32)33)20(27-15-16)29-12-8-24(9-13-29,23(26)34)30-10-4-1-5-11-30;23-21(31)22(27-7-2-1-3-8-27)5-9-26(10-6-22)18-17(20(29)30)12-16(13-24-18)25-19(28)15-4-11-32-14-15/h5-10,17H,2-4,11-16H2,1H3,(H2,27,34)(H,28,31)(H,32,33);2-3,6-7,14-15H,1,4-5,8-13H2,(H2,26,34)(H,28,31)(H,32,33);4,11-14H,1-3,5-10H2,(H2,23,31)(H,25,28)(H,29,30).
What are the key properties of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid?
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid has a molecular weight of 1391.64 g/mol, XLogP of 8.14, 18 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 157465676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).