bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane

C95H99Cl3F4IN19 — CID 167598869

IUPACbis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane
SMILESC.CN1CC(N)=C(/C(=N\Cc2cccc(I)c2)c2ccccc2F)C1.CN1Cc2nn(Cc3cccc(N)c3)c(-c3ccccc3F)c2C1.Cc1ccc(N)c(Cl)n1.Cc1ccc(Nc2cccc(C/N=C(/C3=C(N)CN(C)C3)c3ccccc3F)c2)c(Cl)n1.Cc1ccc(Nc2cccc(C/N=C(/C3=C(N)CN(C)C3)c3ccccc3F)c2)c(Cl)n1
InChIInChI=1S/2C25H25ClFN5.C19H19FIN3.C19H19FN4.C6H7ClN2.CH4/c2*1-16-10-11-23(25(26)30-16)31-18-7-5-6-17(12-18)13-29-24(19-8-3-4-9-21(19)27)20-14-32(2)15-22(20)28;1-24-11-16(18(22)12-24)19(15-7-2-3-8-17(15)20)23-10-13-5-4-6-14(21)9-13;1-23-11-16-18(12-23)22-24(10-13-5-4-6-14(21)9-13)19(16)15-7-2-3-8-17(15)20;1-4-2-3-5(8)6(7)9-4;/h2*3-12,31H,13-15,28H2,1-2H3;2-9H,10-12,22H2,1H3;2-9H,10-12,21H2,1H3;2-3H,8H2,1H3;1H4/b2*29-24+;23-19-;;;
InChIKeyVBWIHXUCXOTOFF-YSZJUFTHSA-N
MW1816.22 g/mol
LogP19.25
Rot. Bonds19

About bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane

bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane (PubChem CID 167598869) has the molecular formula C95H99Cl3F4IN19 and a molecular weight of 1816.22 g/mol. Its IUPAC name is bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane.

Molecular Properties

Compound Namebis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane
PubChem CID167598869
Molecular FormulaC95H99Cl3F4IN19
Molecular Weight1816.22 g/mol
Exact Mass1813.64
IUPAC Namebis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane
SMILESC.CN1CC(N)=C(/C(=N\Cc2cccc(I)c2)c2ccccc2F)C1.CN1Cc2nn(Cc3cccc(N)c3)c(-c3ccccc3F)c2C1.Cc1ccc(N)c(Cl)n1.Cc1ccc(Nc2cccc(C/N=C(/C3=C(N)CN(C)C3)c3ccccc3F)c2)c(Cl)n1.Cc1ccc(Nc2cccc(C/N=C(/C3=C(N)CN(C)C3)c3ccccc3F)c2)c(Cl)n1
InChIInChI=1S/2C25H25ClFN5.C19H19FIN3.C19H19FN4.C6H7ClN2.CH4/c2*1-16-10-11-23(25(26)30-16)31-18-7-5-6-17(12-18)13-29-24(19-8-3-4-9-21(19)27)20-14-32(2)15-22(20)28;1-24-11-16(18(22)12-24)19(15-7-2-3-8-17(15)20)23-10-13-5-4-6-14(21)9-13;1-23-11-16-18(12-23)22-24(10-13-5-4-6-14(21)9-13)19(16)15-7-2-3-8-17(15)20;1-4-2-3-5(8)6(7)9-4;/h2*3-12,31H,13-15,28H2,1-2H3;2-9H,10-12,22H2,1H3;2-9H,10-12,21H2,1H3;2-3H,8H2,1H3;1H4/b2*29-24+;23-19-;;;
InChIKeyVBWIHXUCXOTOFF-YSZJUFTHSA-N
XLogP19.25
TPSA260.69 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001816.22
LogP ≤ 519.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane with MolForge

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Related Compounds

2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine
CID 155591402
2-[(3-Chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-methylpiperazine
CID 167532765
2-[(3-Chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-piperidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);piperidine
CID 167560972

Frequently Asked Questions

What is the IUPAC name of bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane?
The IUPAC name of bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane (CID 167598869) is bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane.
What is the SMILES notation for bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane?
The canonical SMILES for bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane is C.CN1CC(N)=C(/C(=N\Cc2cccc(I)c2)c2ccccc2F)C1.CN1Cc2nn(Cc3cccc(N)c3)c(-c3ccccc3F)c2C1.Cc1ccc(N)c(Cl)n1.Cc1ccc(Nc2cccc(C/N=C(/C3=C(N)CN(C)C3)c3ccccc3F)c2)c(Cl)n1.Cc1ccc(Nc2cccc(C/N=C(/C3=C(N)CN(C)C3)c3ccccc3F)c2)c(Cl)n1.
What is the InChIKey of bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane?
The InChIKey is VBWIHXUCXOTOFF-YSZJUFTHSA-N. The full InChI is InChI=1S/2C25H25ClFN5.C19H19FIN3.C19H19FN4.C6H7ClN2.CH4/c2*1-16-10-11-23(25(26)30-16)31-18-7-5-6-17(12-18)13-29-24(19-8-3-4-9-21(19)27)20-14-32(2)15-22(20)28;1-24-11-16(18(22)12-24)19(15-7-2-3-8-17(15)20)23-10-13-5-4-6-14(21)9-13;1-23-11-16-18(12-23)22-24(10-13-5-4-6-14(21)9-13)19(16)15-7-2-3-8-17(15)20;1-4-2-3-5(8)6(7)9-4;/h2*3-12,31H,13-15,28H2,1-2H3;2-9H,10-12,22H2,1H3;2-9H,10-12,21H2,1H3;2-3H,8H2,1H3;1H4/b2*29-24+;23-19-;;;.
What are the key properties of bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane?
bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane has a molecular weight of 1816.22 g/mol, XLogP of 19.25, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane is sourced from PubChem (CID 167598869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).