tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid

C97H96Cl3F3N18O8 — CID 159450665

IUPACtert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)NCc5cc6c(Cl)c[nH]c6cc5F)ccn4)cc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)O)ccn4)cc3c2)CC1.NCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(N4CCNCC4)cc3c2)c1
InChIInChI=1S/C34H34ClFN6O3.C29H26ClFN6O.C25H28N4O4.C9H8ClFN2/c1-34(2,3)45-33(44)42-10-8-41(9-11-42)26-15-23-12-21(4-5-30(23)38-19-26)13-25-14-22(6-7-37-25)32(43)40-18-24-16-27-28(35)20-39-31(27)17-29(24)36;30-25-17-35-28-14-26(31)21(13-24(25)28)15-36-29(38)19-3-4-33-22(11-19)10-18-1-2-27-20(9-18)12-23(16-34-27)37-7-5-32-6-8-37;1-25(2,3)33-24(32)29-10-8-28(9-11-29)21-15-19-12-17(4-5-22(19)27-16-21)13-20-14-18(23(30)31)6-7-26-20;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h4-7,12,14-17,19-20,39H,8-11,13,18H2,1-3H3,(H,40,43);1-4,9,11-14,16-17,32,35H,5-8,10,15H2,(H,36,38);4-7,12,14-16H,8-11,13H2,1-3H3,(H,30,31);1-2,4,13H,3,12H2
InChIKeyLTIGWIARPRXPEY-UHFFFAOYSA-N
MW1805.31 g/mol
LogP17.71
Rot. Bonds17

About tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid

tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 159450665) has the molecular formula C97H96Cl3F3N18O8 and a molecular weight of 1805.31 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid
PubChem CID159450665
Molecular FormulaC97H96Cl3F3N18O8
Molecular Weight1805.31 g/mol
Exact Mass1802.67
IUPAC Nametert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)NCc5cc6c(Cl)c[nH]c6cc5F)ccn4)cc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)O)ccn4)cc3c2)CC1.NCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(N4CCNCC4)cc3c2)c1
InChIInChI=1S/C34H34ClFN6O3.C29H26ClFN6O.C25H28N4O4.C9H8ClFN2/c1-34(2,3)45-33(44)42-10-8-41(9-11-42)26-15-23-12-21(4-5-30(23)38-19-26)13-25-14-22(6-7-37-25)32(43)40-18-24-16-27-28(35)20-39-31(27)17-29(24)36;30-25-17-35-28-14-26(31)21(13-24(25)28)15-36-29(38)19-3-4-33-22(11-19)10-18-1-2-27-20(9-18)12-23(16-34-27)37-7-5-32-6-8-37;1-25(2,3)33-24(32)29-10-8-28(9-11-29)21-15-19-12-17(4-5-22(19)27-16-21)13-20-14-18(23(30)31)6-7-26-20;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h4-7,12,14-17,19-20,39H,8-11,13,18H2,1-3H3,(H,40,43);1-4,9,11-14,16-17,32,35H,5-8,10,15H2,(H,36,38);4-7,12,14-16H,8-11,13H2,1-3H3,(H,30,31);1-2,4,13H,3,12H2
InChIKeyLTIGWIARPRXPEY-UHFFFAOYSA-N
XLogP17.71
TPSA327.06 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001805.31
LogP ≤ 517.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid (CID 159450665) is tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)NCc5cc6c(Cl)c[nH]c6cc5F)ccn4)cc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)O)ccn4)cc3c2)CC1.NCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(N4CCNCC4)cc3c2)c1.
What is the InChIKey of tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is LTIGWIARPRXPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN6O3.C29H26ClFN6O.C25H28N4O4.C9H8ClFN2/c1-34(2,3)45-33(44)42-10-8-41(9-11-42)26-15-23-12-21(4-5-30(23)38-19-26)13-25-14-22(6-7-37-25)32(43)40-18-24-16-27-28(35)20-39-31(27)17-29(24)36;30-25-17-35-28-14-26(31)21(13-24(25)28)15-36-29(38)19-3-4-33-22(11-19)10-18-1-2-27-20(9-18)12-23(16-34-27)37-7-5-32-6-8-37;1-25(2,3)33-24(32)29-10-8-28(9-11-29)21-15-19-12-17(4-5-22(19)27-16-21)13-20-14-18(23(30)31)6-7-26-20;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h4-7,12,14-17,19-20,39H,8-11,13,18H2,1-3H3,(H,40,43);1-4,9,11-14,16-17,32,35H,5-8,10,15H2,(H,36,38);4-7,12,14-16H,8-11,13H2,1-3H3,(H,30,31);1-2,4,13H,3,12H2.
What are the key properties of tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid?
tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 1805.31 g/mol, XLogP of 17.71, 17 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-piperazin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159450665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).