butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C67H77F8N13O11 — CID 167675721

About butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 167675721) has the molecular formula C67H77F8N13O11 and a molecular weight of 1392.42 g/mol. Its IUPAC name is butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 167675721
• Molecular Formula: C67H77F8N13O11
• Molecular Weight: 1392.42 g/mol
• Exact Mass: 1391.57
• IUPAC Name: butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCCCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C(=O)CCC(=O)O)CC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.O=C(O)CCC(=O)O
• InChI: InChI=1S/C33H37F4N7O5.C30H34F4N6O2.C4H6O4/c1-19-17-44(18-20(2)41(19)3)27-14-25(34)22(12-26(27)40-32(49)23-16-39-29(45)13-24(23)33(35,36)37)21-4-5-28(38-15-21)42-8-10-43(11-9-42)30(46)6-7-31(47)48;1-18-16-40(17-19(2)38(18)3)26-13-24(31)21(20-7-8-27(35-14-20)39-9-5-4-6-10-39)11-25(26)37-29(42)22-15-36-28(41)12-23(22)30(32,33)34;5-3(6)1-2-4(7)8/h4-5,12-16,19-20H,6-11,17-18H2,1-3H3,(H,39,45)(H,40,49)(H,47,48);7-8,11-15,18-19H,4-6,9-10,16-17H2,1-3H3,(H,36,41)(H,37,42);1-2H2,(H,5,6)(H,7,8)/t19-,20+;18-,19+
• InChIKey: UTZPHOVNKBOXQZ-JHIMRKSRSA-N
• XLogP: 9.19
• TPSA: 301.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1392.42
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 167675721) is butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCCCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C(=O)CCC(=O)O)CC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is UTZPHOVNKBOXQZ-JHIMRKSRSA-N. The full InChI is InChI=1S/C33H37F4N7O5.C30H34F4N6O2.C4H6O4/c1-19-17-44(18-20(2)41(19)3)27-14-25(34)22(12-26(27)40-32(49)23-16-39-29(45)13-24(23)33(35,36)37)21-4-5-28(38-15-21)42-8-10-43(11-9-42)30(46)6-7-31(47)48;1-18-16-40(17-19(2)38(18)3)26-13-24(31)21(20-7-8-27(35-14-20)39-9-5-4-6-10-39)11-25(26)37-29(42)22-15-36-28(41)12-23(22)30(32,33)34;5-3(6)1-2-4(7)8/h4-5,12-16,19-20H,6-11,17-18H2,1-3H3,(H,39,45)(H,40,49)(H,47,48);7-8,11-15,18-19H,4-6,9-10,16-17H2,1-3H3,(H,36,41)(H,37,42);1-2H2,(H,5,6)(H,7,8)/t19-,20+;18-,19+;.

What are the key properties of butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1392.42 g/mol, XLogP of 9.19, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 167675721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).