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

C50H66F2N10O8S — CID 167240133

IUPAC2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)n(C)n3)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1
InChIInChI=1S/C50H66F2N10O8S/c1-32(53-2)47(63)56-44(33-8-6-5-7-9-33)49(65)61-18-20-62(21-19-61)50(66)45-43(36-29-37(51)38(52)30-40(36)58(45)3)48(64)55-15-22-67-23-24-68-25-26-69-42-28-34(59(4)57-42)31-60-16-11-35(12-17-60)70-41-10-14-54-39-13-27-71-46(39)41/h10,13-14,27-30,32-33,35,44,53H,5-9,11-12,15-26,31H2,1-4H3,(H,55,64)(H,56,63)/t32-,44?/m0/s1
InChIKeyZMODSVQMYGGMCB-UJBMNDQASA-N
MW1005.20 g/mol
LogP4.64
Rot. Bonds21

About 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]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-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethyl]indole-3-carboxamide (PubChem CID 167240133) has the molecular formula C50H66F2N10O8S and a molecular weight of 1005.20 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-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethyl]indole-3-carboxamide.

Molecular Properties

Compound Name2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethyl]indole-3-carboxamide
PubChem CID167240133
Molecular FormulaC50H66F2N10O8S
Molecular Weight1005.20 g/mol
Exact Mass1004.48
IUPAC Name2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)n(C)n3)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1
InChIInChI=1S/C50H66F2N10O8S/c1-32(53-2)47(63)56-44(33-8-6-5-7-9-33)49(65)61-18-20-62(21-19-61)50(66)45-43(36-29-37(51)38(52)30-40(36)58(45)3)48(64)55-15-22-67-23-24-68-25-26-69-42-28-34(59(4)57-42)31-60-16-11-35(12-17-60)70-41-10-14-54-39-13-27-71-46(39)41/h10,13-14,27-30,32-33,35,44,53H,5-9,11-12,15-26,31H2,1-4H3,(H,55,64)(H,56,63)/t32-,44?/m0/s1
InChIKeyZMODSVQMYGGMCB-UJBMNDQASA-N
XLogP4.64
TPSA186.65 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.20
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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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-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]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-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethyl]indole-3-carboxamide (CID 167240133) is 2-[4-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methyl-N-[2-[2-[2-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]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-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]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-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]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)n(C)n3)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-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethyl]indole-3-carboxamide?
The InChIKey is ZMODSVQMYGGMCB-UJBMNDQASA-N. The full InChI is InChI=1S/C50H66F2N10O8S/c1-32(53-2)47(63)56-44(33-8-6-5-7-9-33)49(65)61-18-20-62(21-19-61)50(66)45-43(36-29-37(51)38(52)30-40(36)58(45)3)48(64)55-15-22-67-23-24-68-25-26-69-42-28-34(59(4)57-42)31-60-16-11-35(12-17-60)70-41-10-14-54-39-13-27-71-46(39)41/h10,13-14,27-30,32-33,35,44,53H,5-9,11-12,15-26,31H2,1-4H3,(H,55,64)(H,56,63)/t32-,44?/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-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]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-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethyl]indole-3-carboxamide has a molecular weight of 1005.20 g/mol, XLogP of 4.64, 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-[1-methyl-5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]pyrazol-3-yl]oxyethoxy]ethoxy]ethyl]indole-3-carboxamide is sourced from PubChem (CID 167240133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).