5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide

C56H60F2N8O7 — CID 172580153

IUPAC5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide
SMILESCCc1c(-c2ccc(C(=O)NCCC(=O)NCCCCCCCCCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)nc2)cnc(N)c1-c1ccc(O)cc1
InChIInChI=1S/C56H60F2N8O7/c1-3-42-43(34-64-51(59)49(42)36-16-20-41(67)21-17-36)39-18-22-44(63-33-39)53(70)62-30-25-48(68)60-28-10-8-6-4-5-7-9-11-29-61-52(69)38-14-12-13-37(31-38)50-35(2)15-24-47(65-50)66-54(71)55(26-27-55)40-19-23-45-46(32-40)73-56(57,58)72-45/h12-24,31-34,67H,3-11,25-30H2,1-2H3,(H2,59,64)(H,60,68)(H,61,69)(H,62,70)(H,65,66,71)
InChIKeyZSYNKAZUGYVDPX-UHFFFAOYSA-N
MW995.14 g/mol
LogP9.81
Rot. Bonds23

About 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide (PubChem CID 172580153) has the molecular formula C56H60F2N8O7 and a molecular weight of 995.14 g/mol. Its IUPAC name is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide
PubChem CID172580153
Molecular FormulaC56H60F2N8O7
Molecular Weight995.14 g/mol
Exact Mass994.46
IUPAC Name5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide
SMILESCCc1c(-c2ccc(C(=O)NCCC(=O)NCCCCCCCCCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)nc2)cnc(N)c1-c1ccc(O)cc1
InChIInChI=1S/C56H60F2N8O7/c1-3-42-43(34-64-51(59)49(42)36-16-20-41(67)21-17-36)39-18-22-44(63-33-39)53(70)62-30-25-48(68)60-28-10-8-6-4-5-7-9-11-29-61-52(69)38-14-12-13-37(31-38)50-35(2)15-24-47(65-50)66-54(71)55(26-27-55)40-19-23-45-46(32-40)73-56(57,58)72-45/h12-24,31-34,67H,3-11,25-30H2,1-2H3,(H2,59,64)(H,60,68)(H,61,69)(H,62,70)(H,65,66,71)
InChIKeyZSYNKAZUGYVDPX-UHFFFAOYSA-N
XLogP9.81
TPSA219.78 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500995.14
LogP ≤ 59.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide?
The IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide (CID 172580153) is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide is CCc1c(-c2ccc(C(=O)NCCC(=O)NCCCCCCCCCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)nc2)cnc(N)c1-c1ccc(O)cc1.
What is the InChIKey of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide?
The InChIKey is ZSYNKAZUGYVDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60F2N8O7/c1-3-42-43(34-64-51(59)49(42)36-16-20-41(67)21-17-36)39-18-22-44(63-33-39)53(70)62-30-25-48(68)60-28-10-8-6-4-5-7-9-11-29-61-52(69)38-14-12-13-37(31-38)50-35(2)15-24-47(65-50)66-54(71)55(26-27-55)40-19-23-45-46(32-40)73-56(57,58)72-45/h12-24,31-34,67H,3-11,25-30H2,1-2H3,(H2,59,64)(H,60,68)(H,61,69)(H,62,70)(H,65,66,71).
What are the key properties of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide?
5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide has a molecular weight of 995.14 g/mol, XLogP of 9.81, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[10-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]decylamino]-3-oxopropyl]pyridine-2-carboxamide is sourced from PubChem (CID 172580153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).