N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole

C99H69ClF7N13OS4 — CID 160652405

IUPACN-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCc1cc(-c2ncccc2-c2ccn3ncc(C(=O)N[C@H]4CCCC[C@@H]4N)c3c2)ccc1F.Cc1ccc(F)c(-c2ncccc2-c2ccc3ncsc3c2)c1.Clc1cccc(-c2ncccc2-c2ccc3ncsc3c2)c1.Fc1cc(-c2ncccc2-c2ccc3ncsc3c2)cc(F)c1F.Fc1ccc(-c2ncccc2-c2ccc3ncsc3c2)c(F)c1
InChIInChI=1S/C26H26FN5O.C19H13FN2S.C18H11ClN2S.C18H9F3N2S.C18H10F2N2S/c1-16-13-18(8-9-21(16)27)25-19(5-4-11-29-25)17-10-12-32-24(14-17)20(15-30-32)26(33)31-23-7-3-2-6-22(23)28;1-12-4-6-16(20)15(9-12)19-14(3-2-8-21-19)13-5-7-17-18(10-13)23-11-22-17;19-14-4-1-3-13(9-14)18-15(5-2-8-20-18)12-6-7-16-17(10-12)22-11-21-16;19-13-6-11(7-14(20)17(13)21)18-12(2-1-5-22-18)10-3-4-15-16(8-10)24-9-23-15;19-12-4-5-14(15(20)9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)23-10-22-16/h4-5,8-15,22-23H,2-3,6-7,28H2,1H3,(H,31,33);2-11H,1H3;1-11H;1-9H;1-10H/t22-,23-;;;;/m0..../s1
InChIKeyRKPGMCWTORVKPO-JHJZPHPOSA-N
MW1753.44 g/mol
LogP26.41
Rot. Bonds12

About N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole

N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole (PubChem CID 160652405) has the molecular formula C99H69ClF7N13OS4 and a molecular weight of 1753.44 g/mol. Its IUPAC name is N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound NameN-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole
PubChem CID160652405
Molecular FormulaC99H69ClF7N13OS4
Molecular Weight1753.44 g/mol
Exact Mass1751.42
IUPAC NameN-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCc1cc(-c2ncccc2-c2ccn3ncc(C(=O)N[C@H]4CCCC[C@@H]4N)c3c2)ccc1F.Cc1ccc(F)c(-c2ncccc2-c2ccc3ncsc3c2)c1.Clc1cccc(-c2ncccc2-c2ccc3ncsc3c2)c1.Fc1cc(-c2ncccc2-c2ccc3ncsc3c2)cc(F)c1F.Fc1ccc(-c2ncccc2-c2ccc3ncsc3c2)c(F)c1
InChIInChI=1S/C26H26FN5O.C19H13FN2S.C18H11ClN2S.C18H9F3N2S.C18H10F2N2S/c1-16-13-18(8-9-21(16)27)25-19(5-4-11-29-25)17-10-12-32-24(14-17)20(15-30-32)26(33)31-23-7-3-2-6-22(23)28;1-12-4-6-16(20)15(9-12)19-14(3-2-8-21-19)13-5-7-17-18(10-13)23-11-22-17;19-14-4-1-3-13(9-14)18-15(5-2-8-20-18)12-6-7-16-17(10-12)22-11-21-16;19-13-6-11(7-14(20)17(13)21)18-12(2-1-5-22-18)10-3-4-15-16(8-10)24-9-23-15;19-12-4-5-14(15(20)9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)23-10-22-16/h4-5,8-15,22-23H,2-3,6-7,28H2,1H3,(H,31,33);2-11H,1H3;1-11H;1-9H;1-10H/t22-,23-;;;;/m0..../s1
InChIKeyRKPGMCWTORVKPO-JHJZPHPOSA-N
XLogP26.41
TPSA188.43 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms125
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001753.44
LogP ≤ 526.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole (CID 160652405) is N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole is Cc1cc(-c2ncccc2-c2ccn3ncc(C(=O)N[C@H]4CCCC[C@@H]4N)c3c2)ccc1F.Cc1ccc(F)c(-c2ncccc2-c2ccc3ncsc3c2)c1.Clc1cccc(-c2ncccc2-c2ccc3ncsc3c2)c1.Fc1cc(-c2ncccc2-c2ccc3ncsc3c2)cc(F)c1F.Fc1ccc(-c2ncccc2-c2ccc3ncsc3c2)c(F)c1.
What is the InChIKey of N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is RKPGMCWTORVKPO-JHJZPHPOSA-N. The full InChI is InChI=1S/C26H26FN5O.C19H13FN2S.C18H11ClN2S.C18H9F3N2S.C18H10F2N2S/c1-16-13-18(8-9-21(16)27)25-19(5-4-11-29-25)17-10-12-32-24(14-17)20(15-30-32)26(33)31-23-7-3-2-6-22(23)28;1-12-4-6-16(20)15(9-12)19-14(3-2-8-21-19)13-5-7-17-18(10-13)23-11-22-17;19-14-4-1-3-13(9-14)18-15(5-2-8-20-18)12-6-7-16-17(10-12)22-11-21-16;19-13-6-11(7-14(20)17(13)21)18-12(2-1-5-22-18)10-3-4-15-16(8-10)24-9-23-15;19-12-4-5-14(15(20)9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)23-10-22-16/h4-5,8-15,22-23H,2-3,6-7,28H2,1H3,(H,31,33);2-11H,1H3;1-11H;1-9H;1-10H/t22-,23-;;;;/m0..../s1.
What are the key properties of N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole?
N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 1753.44 g/mol, XLogP of 26.41, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(3-chlorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 160652405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).