bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride

C125H133Cl2F5N22O20 — CID 159587979

About bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride

bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride (PubChem CID 159587979) has the molecular formula C125H133Cl2F5N22O20 and a molecular weight of 2429.47 g/mol. Its IUPAC name is bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride
• PubChem CID: 159587979
• Molecular Formula: C125H133Cl2F5N22O20
• Molecular Weight: 2429.47 g/mol
• Exact Mass: 2426.94
• IUPAC Name: bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCN(C(=O)OC(C)(C)C)C3)CN(Cc3c(C)cc(OC)cc3OC)C4=O)ccn2)ccc1F.C=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1F.C=CC(=O)Nc1cc(C(N)=O)ccc1F.COc1cc(C)c(CN2CC3(CCCN(C(=O)OC(C)(C)C)C3)c3[nH]c(-c4ccnc(Cl)c4)cc3C2=O)c(OC)c1.NC(=O)c1ccc(F)c(N)c1.NC(=O)c1ccc(F)c(N)c1
• InChI: InChI=1S/C41H45FN6O7.C31H37ClN4O5.C26H25FN6O3.C10H9FN2O2.2C7H7FN2O.C3H3ClO/c1-8-35(49)44-32-17-26(10-11-30(32)42)37(50)46-34-18-25(12-14-43-34)31-20-28-36(45-31)41(13-9-15-47(22-41)39(52)55-40(3,4)5)23-48(38(28)51)21-29-24(2)16-27(53-6)19-33(29)54-7;1-19-12-21(39-5)14-25(40-6)23(19)16-36-18-31(9-7-11-35(17-31)29(38)41-30(2,3)4)27-22(28(36)37)15-24(34-27)20-8-10-33-26(32)13-20;1-2-22(34)31-20-10-16(4-5-18(20)27)24(35)33-21-11-15(6-9-29-21)19-12-17-23(32-19)26(14-30-25(17)36)7-3-8-28-13-26;1-2-9(14)13-8-5-6(10(12)15)3-4-7(8)11;2*8-5-2-1-4(7(10)11)3-6(5)9;1-2-3(4)5/h8,10-12,14,16-20,45H,1,9,13,15,21-23H2,2-7H3,(H,44,49)(H,43,46,50);8,10,12-15,34H,7,9,11,16-18H2,1-6H3;2,4-6,9-12,28,32H,1,3,7-8,13-14H2,(H,30,36)(H,31,34)(H,29,33,35);2-5H,1H2,(H2,12,15)(H,13,14);2*1-3H,9H2,(H2,10,11);2H,1H2
• InChIKey: MJWFVRBGUGMFAB-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 607.67 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2429.47
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride?

The IUPAC name of bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride (CID 159587979) is bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride.

What is the SMILES notation for bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride?

The canonical SMILES for bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCN(C(=O)OC(C)(C)C)C3)CN(Cc3c(C)cc(OC)cc3OC)C4=O)ccn2)ccc1F.C=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1F.C=CC(=O)Nc1cc(C(N)=O)ccc1F.COc1cc(C)c(CN2CC3(CCCN(C(=O)OC(C)(C)C)C3)c3[nH]c(-c4ccnc(Cl)c4)cc3C2=O)c(OC)c1.NC(=O)c1ccc(F)c(N)c1.NC(=O)c1ccc(F)c(N)c1.

What is the InChIKey of bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride?

The InChIKey is MJWFVRBGUGMFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN6O7.C31H37ClN4O5.C26H25FN6O3.C10H9FN2O2.2C7H7FN2O.C3H3ClO/c1-8-35(49)44-32-17-26(10-11-30(32)42)37(50)46-34-18-25(12-14-43-34)31-20-28-36(45-31)41(13-9-15-47(22-41)39(52)55-40(3,4)5)23-48(38(28)51)21-29-24(2)16-27(53-6)19-33(29)54-7;1-19-12-21(39-5)14-25(40-6)23(19)16-36-18-31(9-7-11-35(17-31)29(38)41-30(2,3)4)27-22(28(36)37)15-24(34-27)20-8-10-33-26(32)13-20;1-2-22(34)31-20-10-16(4-5-18(20)27)24(35)33-21-11-15(6-9-29-21)19-12-17-23(32-19)26(14-30-25(17)36)7-3-8-28-13-26;1-2-9(14)13-8-5-6(10(12)15)3-4-7(8)11;2*8-5-2-1-4(7(10)11)3-6(5)9;1-2-3(4)5/h8,10-12,14,16-20,45H,1,9,13,15,21-23H2,2-7H3,(H,44,49)(H,43,46,50);8,10,12-15,34H,7,9,11,16-18H2,1-6H3;2,4-6,9-12,28,32H,1,3,7-8,13-14H2,(H,30,36)(H,31,34)(H,29,33,35);2-5H,1H2,(H2,12,15)(H,13,14);2*1-3H,9H2,(H2,10,11);2H,1H2.

What are the key properties of bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride?

bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride has a molecular weight of 2429.47 g/mol, XLogP of 18.78, 25 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-amino-4-fluorobenzamide);tert-butyl 2-(2-chloro-4-pyridinyl)-5-[(2,4-dimethoxy-6-methylphenyl)methyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;tert-butyl 5-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-[2-[[4-fluoro-3-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]-4-oxospiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate;4-fluoro-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide;4-fluoro-3-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride is sourced from PubChem (CID 159587979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).