N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid

C101H117BBr2FN15O11 — CID 158580007

IUPACN-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid
SMILESCC(=O)c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(Br)cnc3N)cc2)cc1.CC(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cncc(F)c4)cnc3N)cc2)cc1)N1CCN(CCO)CC1.CC(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(Br)cnc3N)cc2)cc1)N1CCN(CCO)CC1.Cc1cncc(B(O)O)c1
InChIInChI=1S/C37H43FN6O3.C32H40BrN5O3.C26H26BrN3O3.C6H8BNO2/c1-25(44-15-13-43(14-16-44)17-18-45)27-9-11-29(12-10-27)28-7-5-26(6-8-28)24-47-35-4-2-3-34(35)42-37(46)33-20-31(22-41-36(33)39)30-19-32(38)23-40-21-30;1-22(38-15-13-37(14-16-38)17-18-39)24-9-11-26(12-10-24)25-7-5-23(6-8-25)21-41-30-4-2-3-29(30)36-32(40)28-19-27(33)20-35-31(28)34;1-16(31)18-9-11-20(12-10-18)19-7-5-17(6-8-19)15-33-24-4-2-3-23(24)30-26(32)22-13-21(27)14-29-25(22)28;1-5-2-6(7(9)10)4-8-3-5/h5-12,19-23,25,34-35,45H,2-4,13-18,24H2,1H3,(H2,39,41)(H,42,46);5-12,19-20,22,29-30,39H,2-4,13-18,21H2,1H3,(H2,34,35)(H,36,40);5-14,23-24H,2-4,15H2,1H3,(H2,28,29)(H,30,32);2-4,9-10H,1H3/t25?,34-,35-;22?,29-,30-;23-,24-;/m000./s1
InChIKeyHTDCOTWDISAHGW-LADUZBEJSA-N
MW1906.76 g/mol
LogP13.94
Rot. Bonds29

About N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid

N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid (PubChem CID 158580007) has the molecular formula C101H117BBr2FN15O11 and a molecular weight of 1906.76 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid
PubChem CID158580007
Molecular FormulaC101H117BBr2FN15O11
Molecular Weight1906.76 g/mol
Exact Mass1903.75
IUPAC NameN-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid
SMILESCC(=O)c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(Br)cnc3N)cc2)cc1.CC(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cncc(F)c4)cnc3N)cc2)cc1)N1CCN(CCO)CC1.CC(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(Br)cnc3N)cc2)cc1)N1CCN(CCO)CC1.Cc1cncc(B(O)O)c1
InChIInChI=1S/C37H43FN6O3.C32H40BrN5O3.C26H26BrN3O3.C6H8BNO2/c1-25(44-15-13-43(14-16-44)17-18-45)27-9-11-29(12-10-27)28-7-5-26(6-8-28)24-47-35-4-2-3-34(35)42-37(46)33-20-31(22-41-36(33)39)30-19-32(38)23-40-21-30;1-22(38-15-13-37(14-16-38)17-18-39)24-9-11-26(12-10-24)25-7-5-23(6-8-25)21-41-30-4-2-3-29(30)36-32(40)28-19-27(33)20-35-31(28)34;1-16(31)18-9-11-20(12-10-18)19-7-5-17(6-8-19)15-33-24-4-2-3-23(24)30-26(32)22-13-21(27)14-29-25(22)28;1-5-2-6(7(9)10)4-8-3-5/h5-12,19-23,25,34-35,45H,2-4,13-18,24H2,1H3,(H2,39,41)(H,42,46);5-12,19-20,22,29-30,39H,2-4,13-18,21H2,1H3,(H2,34,35)(H,36,40);5-14,23-24H,2-4,15H2,1H3,(H2,28,29)(H,30,32);2-4,9-10H,1H3/t25?,34-,35-;22?,29-,30-;23-,24-;/m000./s1
InChIKeyHTDCOTWDISAHGW-LADUZBEJSA-N
XLogP13.94
TPSA368.45 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001906.76
LogP ≤ 513.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid?
The IUPAC name of N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid (CID 158580007) is N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid.
What is the SMILES notation for N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid?
The canonical SMILES for N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid is CC(=O)c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(Br)cnc3N)cc2)cc1.CC(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cncc(F)c4)cnc3N)cc2)cc1)N1CCN(CCO)CC1.CC(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(Br)cnc3N)cc2)cc1)N1CCN(CCO)CC1.Cc1cncc(B(O)O)c1.
What is the InChIKey of N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid?
The InChIKey is HTDCOTWDISAHGW-LADUZBEJSA-N. The full InChI is InChI=1S/C37H43FN6O3.C32H40BrN5O3.C26H26BrN3O3.C6H8BNO2/c1-25(44-15-13-43(14-16-44)17-18-45)27-9-11-29(12-10-27)28-7-5-26(6-8-28)24-47-35-4-2-3-34(35)42-37(46)33-20-31(22-41-36(33)39)30-19-32(38)23-40-21-30;1-22(38-15-13-37(14-16-38)17-18-39)24-9-11-26(12-10-24)25-7-5-23(6-8-25)21-41-30-4-2-3-29(30)36-32(40)28-19-27(33)20-35-31(28)34;1-16(31)18-9-11-20(12-10-18)19-7-5-17(6-8-19)15-33-24-4-2-3-23(24)30-26(32)22-13-21(27)14-29-25(22)28;1-5-2-6(7(9)10)4-8-3-5/h5-12,19-23,25,34-35,45H,2-4,13-18,24H2,1H3,(H2,39,41)(H,42,46);5-12,19-20,22,29-30,39H,2-4,13-18,21H2,1H3,(H2,34,35)(H,36,40);5-14,23-24H,2-4,15H2,1H3,(H2,28,29)(H,30,32);2-4,9-10H,1H3/t25?,34-,35-;22?,29-,30-;23-,24-;/m000./s1.
What are the key properties of N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid?
N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid has a molecular weight of 1906.76 g/mol, XLogP of 13.94, 29 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[[4-(4-acetylphenyl)phenyl]methoxy]cyclopentyl]-2-amino-5-bromopyridine-3-carboxamide;2-amino-5-bromo-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide;(5-methyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 158580007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).