6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide

C70H82Cl3F2N9O10 — CID 146476965

IUPAC6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCOCCOCCOCCOCCC(=O)N2CCN(C(=O)c3ccc(NC(=O)c4cnc(N)c(O[C@H](C)c5c(F)ccc(Cl)c5F)c4)cc3)CC2)CC1
InChIInChI=1S/C70H82Cl3F2N9O10/c1-8-93-58-44-51(68(3,4)5)15-22-55(58)64-79-69(6,49-11-16-52(71)17-12-49)70(7,50-13-18-53(72)19-14-50)84(64)67(88)83-28-26-80(27-29-83)34-36-90-38-40-92-42-41-91-39-37-89-35-25-60(85)81-30-32-82(33-31-81)66(87)47-9-20-54(21-10-47)78-65(86)48-43-59(63(76)77-45-48)94-46(2)61-57(74)24-23-56(73)62(61)75/h9-24,43-46H,8,25-42H2,1-7H3,(H2,76,77)(H,78,86)/t46-,69+,70-/m1/s1
InChIKeyKNZQFHWEGHOTTJ-KALCOMBNSA-N
MW1353.83 g/mol
LogP12.06
Rot. Bonds26

About 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide

6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide (PubChem CID 146476965) has the molecular formula C70H82Cl3F2N9O10 and a molecular weight of 1353.83 g/mol. Its IUPAC name is 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
PubChem CID146476965
Molecular FormulaC70H82Cl3F2N9O10
Molecular Weight1353.83 g/mol
Exact Mass1351.52
IUPAC Name6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCOCCOCCOCCOCCC(=O)N2CCN(C(=O)c3ccc(NC(=O)c4cnc(N)c(O[C@H](C)c5c(F)ccc(Cl)c5F)c4)cc3)CC2)CC1
InChIInChI=1S/C70H82Cl3F2N9O10/c1-8-93-58-44-51(68(3,4)5)15-22-55(58)64-79-69(6,49-11-16-52(71)17-12-49)70(7,50-13-18-53(72)19-14-50)84(64)67(88)83-28-26-80(27-29-83)34-36-90-38-40-92-42-41-91-39-37-89-35-25-60(85)81-30-32-82(33-31-81)66(87)47-9-20-54(21-10-47)78-65(86)48-43-59(63(76)77-45-48)94-46(2)61-57(74)24-23-56(73)62(61)75/h9-24,43-46H,8,25-42H2,1-7H3,(H2,76,77)(H,78,86)/t46-,69+,70-/m1/s1
InChIKeyKNZQFHWEGHOTTJ-KALCOMBNSA-N
XLogP12.06
TPSA203.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.83
LogP ≤ 512.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
The IUPAC name of 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide (CID 146476965) is 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCOCCOCCOCCOCCC(=O)N2CCN(C(=O)c3ccc(NC(=O)c4cnc(N)c(O[C@H](C)c5c(F)ccc(Cl)c5F)c4)cc3)CC2)CC1.
What is the InChIKey of 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
The InChIKey is KNZQFHWEGHOTTJ-KALCOMBNSA-N. The full InChI is InChI=1S/C70H82Cl3F2N9O10/c1-8-93-58-44-51(68(3,4)5)15-22-55(58)64-79-69(6,49-11-16-52(71)17-12-49)70(7,50-13-18-53(72)19-14-50)84(64)67(88)83-28-26-80(27-29-83)34-36-90-38-40-92-42-41-91-39-37-89-35-25-60(85)81-30-32-82(33-31-81)66(87)47-9-20-54(21-10-47)78-65(86)48-43-59(63(76)77-45-48)94-46(2)61-57(74)24-23-56(73)62(61)75/h9-24,43-46H,8,25-42H2,1-7H3,(H2,76,77)(H,78,86)/t46-,69+,70-/m1/s1.
What are the key properties of 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 1353.83 g/mol, XLogP of 12.06, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[4-[4-[3-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 146476965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).