CID 161198058

C103H96BBrCl3F9N20O16 — CID 161198058

IUPAC—
SMILESCC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3ccc(F)nc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccc(F)nc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.OB(O)c1ccc(F)nc1.[2H]O
InChIInChI=1S/C32H24ClF3N6O3.C19H19FN4O3.C17H15ClF2N2O.C15H11FN4O3.C14H16BrN3O3.C5H5BFNO2.CH3F.ClH.H2O/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)36)39-32(45)26-13-19(34)15-41(26)28(43)16-42-25-10-8-17(18-9-11-27(35)38-14-18)12-22(25)30(40-42)31(37)44;1-19(2,3)27-16(25)10-24-14-6-4-11(12-5-7-15(20)22-9-12)8-13(14)17(23-24)18(21)26;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;16-12-4-2-9(6-18-12)8-1-3-11-10(5-8)14(15(17)23)19-20(11)7-13(21)22;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;7-5-2-1-4(3-8-5)6(9)10;1-2;;/h1-12,14,19,26H,13,15-16H2,(H2,37,44)(H,39,45);4-9H,10H2,1-3H3,(H2,21,26);1-7,10,15,21H,8-9H2,(H,22,23);1-6H,7H2,(H2,17,23)(H,21,22);4-6H,7H2,1-3H3,(H2,16,20);1-3,9-10H;1H3;1H;1H2/t19-,26+;;10-,15+;;;;;;/m1.1....../s1/i/hD
InChIKeyIVSYWUIGTZHTGP-GROLSCPZSA-N
MW2239.09 g/mol
LogP14.58
Rot. Bonds22

About CID 161198058

CID 161198058 (PubChem CID 161198058) has the molecular formula C103H96BBrCl3F9N20O16 and a molecular weight of 2239.09 g/mol.

Molecular Properties

Compound NameCID 161198058
PubChem CID161198058
Molecular FormulaC103H96BBrCl3F9N20O16
Molecular Weight2239.09 g/mol
Exact Mass2235.56
IUPAC Name—
SMILESCC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3ccc(F)nc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccc(F)nc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.OB(O)c1ccc(F)nc1.[2H]O
InChIInChI=1S/C32H24ClF3N6O3.C19H19FN4O3.C17H15ClF2N2O.C15H11FN4O3.C14H16BrN3O3.C5H5BFNO2.CH3F.ClH.H2O/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)36)39-32(45)26-13-19(34)15-41(26)28(43)16-42-25-10-8-17(18-9-11-27(35)38-14-18)12-22(25)30(40-42)31(37)44;1-19(2,3)27-16(25)10-24-14-6-4-11(12-5-7-15(20)22-9-12)8-13(14)17(23-24)18(21)26;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;16-12-4-2-9(6-18-12)8-1-3-11-10(5-8)14(15(17)23)19-20(11)7-13(21)22;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;7-5-2-1-4(3-8-5)6(9)10;1-2;;/h1-12,14,19,26H,13,15-16H2,(H2,37,44)(H,39,45);4-9H,10H2,1-3H3,(H2,21,26);1-7,10,15,21H,8-9H2,(H,22,23);1-6H,7H2,(H2,17,23)(H,21,22);4-6H,7H2,1-3H3,(H2,16,20);1-3,9-10H;1H3;1H;1H2/t19-,26+;;10-,15+;;;;;;/m1.1....../s1/i/hD
InChIKeyIVSYWUIGTZHTGP-GROLSCPZSA-N
XLogP14.58
TPSA547.60 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002239.09
LogP ≤ 514.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Related Compounds

2-[3-acetyl-5-(pyridazin-3-ylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(pyridazin-3-ylamino)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridazin-3-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;methane;pyridazin-3-amine;2,2,2-trifluoroacetaldehyde
CID 160270503
2-[3-acetyl-5-(pyridin-3-ylamino)indazol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indazol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde
CID 160573295
(4-aminophenyl)boronic acid;tert-butyl (3R)-3-[3-(4-aminophenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;prop-2-enoyl chloride;N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzoyl chloride
CID 161028030
2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde
CID 161922643
CID 157199472
CID 157199472
2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-phenylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;tert-butyl 4-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclohexane-1-carboxylate;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-piperidin-3-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 157294352
2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-[3-acetyl-5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride
CID 157387625
tert-butyl 2-(5-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-5-pyrimidin-5-ylindazol-1-yl)acetate;2-(3-carbamoyl-5-pyrimidin-5-ylindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;deuteriomethane;hypofluorous acid;pyrimidin-5-ylboronic acid;hydrochloride
CID 157429147
CID 157734651
CID 157734651
CID 157736937
CID 157736937
CID 157805165
CID 157805165
CID 157869458
CID 157869458

Frequently Asked Questions

What is the IUPAC name of CID 161198058?
The IUPAC name of CID 161198058 (CID 161198058) is not available.
What is the SMILES notation for CID 161198058?
The canonical SMILES for CID 161198058 is CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3ccc(F)nc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccc(F)nc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.OB(O)c1ccc(F)nc1.[2H]O.
What is the InChIKey of CID 161198058?
The InChIKey is IVSYWUIGTZHTGP-GROLSCPZSA-N. The full InChI is InChI=1S/C32H24ClF3N6O3.C19H19FN4O3.C17H15ClF2N2O.C15H11FN4O3.C14H16BrN3O3.C5H5BFNO2.CH3F.ClH.H2O/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)36)39-32(45)26-13-19(34)15-41(26)28(43)16-42-25-10-8-17(18-9-11-27(35)38-14-18)12-22(25)30(40-42)31(37)44;1-19(2,3)27-16(25)10-24-14-6-4-11(12-5-7-15(20)22-9-12)8-13(14)17(23-24)18(21)26;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;16-12-4-2-9(6-18-12)8-1-3-11-10(5-8)14(15(17)23)19-20(11)7-13(21)22;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;7-5-2-1-4(3-8-5)6(9)10;1-2;;/h1-12,14,19,26H,13,15-16H2,(H2,37,44)(H,39,45);4-9H,10H2,1-3H3,(H2,21,26);1-7,10,15,21H,8-9H2,(H,22,23);1-6H,7H2,(H2,17,23)(H,21,22);4-6H,7H2,1-3H3,(H2,16,20);1-3,9-10H;1H3;1H;1H2/t19-,26+;;10-,15+;;;;;;/m1.1....../s1/i/hD.
What are the key properties of CID 161198058?
CID 161198058 has a molecular weight of 2239.09 g/mol, XLogP of 14.58, 22 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161198058 is sourced from PubChem (CID 161198058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).