7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one)

C63H55ClF6IN13O5 — CID 161467648

IUPAC7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one)
SMILESCN1Cc2cccc(N)c2C1=O.CN1Cc2cccc(Nc3cc(Nc4cccc5c4C(=O)N(C)C5)c(C(F)(F)F)cn3)c2C1=O.CN1Cc2cccc(Nc3cc(Nc4cccc5c4C(=O)N(C)C5)c(C(F)(F)F)cn3)c2C1=O.Cc1cnc(Cl)cc1I
InChIInChI=1S/2C24H20F3N5O2.C9H10N2O.C6H5ClIN/c2*1-31-11-13-5-3-7-16(20(13)22(31)33)29-18-9-19(28-10-15(18)24(25,26)27)30-17-8-4-6-14-12-32(2)23(34)21(14)17;1-11-5-6-3-2-4-7(10)8(6)9(11)12;1-4-3-9-6(7)2-5(4)8/h2*3-10H,11-12H2,1-2H3,(H2,28,29,30);2-4H,5,10H2,1H3;2-3H,1H3
InChIKeyWCQRDMVZWLNTOC-UHFFFAOYSA-N
MW1350.56 g/mol
LogP13.02
Rot. Bonds8

About 7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one)

7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one) (PubChem CID 161467648) has the molecular formula C63H55ClF6IN13O5 and a molecular weight of 1350.56 g/mol. Its IUPAC name is 7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one).

Molecular Properties

Compound Name7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one)
PubChem CID161467648
Molecular FormulaC63H55ClF6IN13O5
Molecular Weight1350.56 g/mol
Exact Mass1349.31
IUPAC Name7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one)
SMILESCN1Cc2cccc(N)c2C1=O.CN1Cc2cccc(Nc3cc(Nc4cccc5c4C(=O)N(C)C5)c(C(F)(F)F)cn3)c2C1=O.CN1Cc2cccc(Nc3cc(Nc4cccc5c4C(=O)N(C)C5)c(C(F)(F)F)cn3)c2C1=O.Cc1cnc(Cl)cc1I
InChIInChI=1S/2C24H20F3N5O2.C9H10N2O.C6H5ClIN/c2*1-31-11-13-5-3-7-16(20(13)22(31)33)29-18-9-19(28-10-15(18)24(25,26)27)30-17-8-4-6-14-12-32(2)23(34)21(14)17;1-11-5-6-3-2-4-7(10)8(6)9(11)12;1-4-3-9-6(7)2-5(4)8/h2*3-10H,11-12H2,1-2H3,(H2,28,29,30);2-4H,5,10H2,1H3;2-3H,1H3
InChIKeyWCQRDMVZWLNTOC-UHFFFAOYSA-N
XLogP13.02
TPSA214.36 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001350.56
LogP ≤ 513.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one)?
The IUPAC name of 7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one) (CID 161467648) is 7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one).
What is the SMILES notation for 7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one)?
The canonical SMILES for 7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one) is CN1Cc2cccc(N)c2C1=O.CN1Cc2cccc(Nc3cc(Nc4cccc5c4C(=O)N(C)C5)c(C(F)(F)F)cn3)c2C1=O.CN1Cc2cccc(Nc3cc(Nc4cccc5c4C(=O)N(C)C5)c(C(F)(F)F)cn3)c2C1=O.Cc1cnc(Cl)cc1I.
What is the InChIKey of 7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one)?
The InChIKey is WCQRDMVZWLNTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20F3N5O2.C9H10N2O.C6H5ClIN/c2*1-31-11-13-5-3-7-16(20(13)22(31)33)29-18-9-19(28-10-15(18)24(25,26)27)30-17-8-4-6-14-12-32(2)23(34)21(14)17;1-11-5-6-3-2-4-7(10)8(6)9(11)12;1-4-3-9-6(7)2-5(4)8/h2*3-10H,11-12H2,1-2H3,(H2,28,29,30);2-4H,5,10H2,1H3;2-3H,1H3.
What are the key properties of 7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one)?
7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one) has a molecular weight of 1350.56 g/mol, XLogP of 13.02, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-methyl-3H-isoindol-1-one;2-chloro-4-iodo-5-methylpyridine;bis(2-methyl-7-[[2-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3H-isoindol-1-one) is sourced from PubChem (CID 161467648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).