2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide

C49H63F2N9O9S — CID 167240155

About 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide

2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide (PubChem CID 167240155) has the molecular formula C49H63F2N9O9S and a molecular weight of 992.16 g/mol. Its IUPAC name is 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide
• PubChem CID: 167240155
• Molecular Formula: C49H63F2N9O9S
• Molecular Weight: 992.16 g/mol
• Exact Mass: 991.44
• IUPAC Name: 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1
• InChI: InChI=1S/C49H63F2N9O9S/c1-31(52-2)46(61)55-43(32-7-5-4-6-8-32)48(63)59-17-19-60(20-18-59)49(64)44-42(35-28-36(50)37(51)29-39(35)57(44)3)47(62)54-14-21-65-22-23-66-24-25-67-41-27-34(69-56-41)30-58-15-10-33(11-16-58)68-40-9-13-53-38-12-26-70-45(38)40/h9,12-13,26-29,31-33,43,52H,4-8,10-11,14-25,30H2,1-3H3,(H,54,62)(H,55,61)/t31-,43?/m0/s1
• InChIKey: SZEOBZUWSKPLDS-OAKQUNKWSA-N
• XLogP: 4.90
• TPSA: 194.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.16
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide?

The IUPAC name of 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide (CID 167240155) is 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide.

What is the SMILES notation for 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide?

The canonical SMILES for 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1.

What is the InChIKey of 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide?

The InChIKey is SZEOBZUWSKPLDS-OAKQUNKWSA-N. The full InChI is InChI=1S/C49H63F2N9O9S/c1-31(52-2)46(61)55-43(32-7-5-4-6-8-32)48(63)59-17-19-60(20-18-59)49(64)44-42(35-28-36(50)37(51)29-39(35)57(44)3)47(62)54-14-21-65-22-23-66-24-25-67-41-27-34(69-56-41)30-58-15-10-33(11-16-58)68-40-9-13-53-38-12-26-70-45(38)40/h9,12-13,26-29,31-33,43,52H,4-8,10-11,14-25,30H2,1-3H3,(H,54,62)(H,55,61)/t31-,43?/m0/s1.

What are the key properties of 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide?

2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide has a molecular weight of 992.16 g/mol, XLogP of 4.90, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide is sourced from PubChem (CID 167240155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).