2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide

C72H104F2N12O6 — CID 170342981

About 2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide

2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide (PubChem CID 170342981) has the molecular formula C72H104F2N12O6 and a molecular weight of 1271.70 g/mol. Its IUPAC name is 2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide.

Molecular Properties

• Compound Name: 2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide
• PubChem CID: 170342981
• Molecular Formula: C72H104F2N12O6
• Molecular Weight: 1271.70 g/mol
• Exact Mass: 1270.82
• IUPAC Name: 2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCCC(C(CCCCCCCCCCCC(N)=O)(C(N)=O)C3CCCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)C3)C2)CN1
• InChI: InChI=1S/C72H104F2N12O6/c1-48-38-83(44-63(88)85-46-70(3,4)65-60(85)34-52(67(90)79-65)32-50-21-25-56(73)26-22-50)58(36-77-48)42-81-30-16-18-54(40-81)72(69(76)92,29-15-13-11-9-7-8-10-12-14-20-62(75)87)55-19-17-31-82(41-55)43-59-37-78-49(2)39-84(59)45-64(89)86-47-71(5,6)66-61(86)35-53(68(91)80-66)33-51-23-27-57(74)28-24-51/h21-28,34-35,48-49,54-55,58-59,77-78H,7-20,29-33,36-47H2,1-6H3,(H2,75,87)(H2,76,92)(H,79,90)(H,80,91)/t48-,49-,54?,55?,58-,59-,72?/m1/s1
• InChIKey: RCDGEULMDLJDKJ-UCBBGWFOSA-N
• XLogP: 7.47
• TPSA: 229.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1271.70
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide?

The IUPAC name of 2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide (CID 170342981) is 2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide.

What is the SMILES notation for 2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide?

The canonical SMILES for 2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCCC(C(CCCCCCCCCCCC(N)=O)(C(N)=O)C3CCCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)C3)C2)CN1.

What is the InChIKey of 2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide?

The InChIKey is RCDGEULMDLJDKJ-UCBBGWFOSA-N. The full InChI is InChI=1S/C72H104F2N12O6/c1-48-38-83(44-63(88)85-46-70(3,4)65-60(85)34-52(67(90)79-65)32-50-21-25-56(73)26-22-50)58(36-77-48)42-81-30-16-18-54(40-81)72(69(76)92,29-15-13-11-9-7-8-10-12-14-20-62(75)87)55-19-17-31-82(41-55)43-59-37-78-49(2)39-84(59)45-64(89)86-47-71(5,6)66-61(86)35-53(68(91)80-66)33-51-23-27-57(74)28-24-51/h21-28,34-35,48-49,54-55,58-59,77-78H,7-20,29-33,36-47H2,1-6H3,(H2,75,87)(H2,76,92)(H,79,90)(H,80,91)/t48-,49-,54?,55?,58-,59-,72?/m1/s1.

What are the key properties of 2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide?

2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide has a molecular weight of 1271.70 g/mol, XLogP of 7.47, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]tetradecanediamide is sourced from PubChem (CID 170342981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).