CID 159983787

C128H209BBrCl7F6K2LiN14O30S2 — CID 159983787

IUPAC—
SMILESC.C.C.C.C.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CNCc1cccc(Cl)c1F.CC(C)(C)OC(=O)N(CCNC1CC1)Cc1cccc(Cl)c1F.CC(C)(C)OC(=O)N(CCO)Cc1cccc(Cl)c1F.CC(C)(C)OC(=O)N(CCOS(C)(=O)=O)Cc1cccc(Cl)c1F.CC(C)(C)OC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CCN(CC)CC.CS(=O)(=O)Cl.NC1CC1.NCc1cccc(Cl)c1F.O=CO[O-].OCCNCc1cccc(Cl)c1F.[B].[H-].[H-].[K+].[K+].[Li+]
InChIInChI=1S/C17H24ClFN2O2.C15H21ClFNO5S.C15H18N4O5.C14H19ClFNO3.C13H17ClFNO2.C10H18O5.C9H11ClFNO.C7H7ClFN.C6H11BrO2.2C6H15N.C3H7N.CH3ClO2S.CH2O3.5CH4.B.2K.Li.2H/c1-17(2,3)23-16(22)21(10-9-20-13-7-8-13)11-12-5-4-6-14(18)15(12)19;1-15(2,3)23-14(19)18(8-9-22-24(4,20)21)10-11-6-5-7-12(16)13(11)17;1-15(2,3)24-14(23)17-8-4-5-10-9(6-8)12(13(16)22)18-19(10)7-11(20)21;1-14(2,3)20-13(19)17(7-8-18)9-10-5-4-6-11(15)12(10)16;1-13(2,3)18-11(17)8-16-7-9-5-4-6-10(14)12(9)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-8-3-1-2-7(9(8)11)6-12-4-5-13;8-6-3-1-2-5(4-10)7(6)9;1-6(2,3)9-5(8)4-7;2*1-4-7(5-2)6-3;4-3-1-2-3;1-5(2,3)4;2-1-4-3;;;;;;;;;;;/h4-6,13,20H,7-11H2,1-3H3;5-7H,8-10H2,1-4H3;4-6H,7H2,1-3H3,(H2,16,22)(H,17,23)(H,20,21);4-6,18H,7-9H2,1-3H3;4-6,16H,7-8H2,1-3H3;1-6H3;1-3,12-13H,4-6H2;1-3H,4,10H2;4H2,1-3H3;2*4-6H2,1-3H3;3H,1-2,4H2;1H3;1,3H;5*1H4;;;;;;/q;;;;;;;;;;;;;;;;;;;;3*+1;2*-1/p-1
InChIKeyHOIWBOFJTQETAV-UHFFFAOYSA-M
MW3026.29 g/mol
LogP18.40
Rot. Bonds37

About CID 159983787

CID 159983787 (PubChem CID 159983787) has the molecular formula C128H209BBrCl7F6K2LiN14O30S2 and a molecular weight of 3026.29 g/mol.

Molecular Properties

Compound NameCID 159983787
PubChem CID159983787
Molecular FormulaC128H209BBrCl7F6K2LiN14O30S2
Molecular Weight3026.29 g/mol
Exact Mass3020.11
IUPAC Name—
SMILESC.C.C.C.C.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CNCc1cccc(Cl)c1F.CC(C)(C)OC(=O)N(CCNC1CC1)Cc1cccc(Cl)c1F.CC(C)(C)OC(=O)N(CCO)Cc1cccc(Cl)c1F.CC(C)(C)OC(=O)N(CCOS(C)(=O)=O)Cc1cccc(Cl)c1F.CC(C)(C)OC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CCN(CC)CC.CS(=O)(=O)Cl.NC1CC1.NCc1cccc(Cl)c1F.O=CO[O-].OCCNCc1cccc(Cl)c1F.[B].[H-].[H-].[K+].[K+].[Li+]
InChIInChI=1S/C17H24ClFN2O2.C15H21ClFNO5S.C15H18N4O5.C14H19ClFNO3.C13H17ClFNO2.C10H18O5.C9H11ClFNO.C7H7ClFN.C6H11BrO2.2C6H15N.C3H7N.CH3ClO2S.CH2O3.5CH4.B.2K.Li.2H/c1-17(2,3)23-16(22)21(10-9-20-13-7-8-13)11-12-5-4-6-14(18)15(12)19;1-15(2,3)23-14(19)18(8-9-22-24(4,20)21)10-11-6-5-7-12(16)13(11)17;1-15(2,3)24-14(23)17-8-4-5-10-9(6-8)12(13(16)22)18-19(10)7-11(20)21;1-14(2,3)20-13(19)17(7-8-18)9-10-5-4-6-11(15)12(10)16;1-13(2,3)18-11(17)8-16-7-9-5-4-6-10(14)12(9)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-8-3-1-2-7(9(8)11)6-12-4-5-13;8-6-3-1-2-5(4-10)7(6)9;1-6(2,3)9-5(8)4-7;2*1-4-7(5-2)6-3;4-3-1-2-3;1-5(2,3)4;2-1-4-3;;;;;;;;;;;/h4-6,13,20H,7-11H2,1-3H3;5-7H,8-10H2,1-4H3;4-6H,7H2,1-3H3,(H2,16,22)(H,17,23)(H,20,21);4-6,18H,7-9H2,1-3H3;4-6,16H,7-8H2,1-3H3;1-6H3;1-3,12-13H,4-6H2;1-3H,4,10H2;4H2,1-3H3;2*4-6H2,1-3H3;3H,1-2,4H2;1H3;1,3H;5*1H4;;;;;;/q;;;;;;;;;;;;;;;;;;;;3*+1;2*-1/p-1
InChIKeyHOIWBOFJTQETAV-UHFFFAOYSA-M
XLogP18.40
TPSA601.53 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds37
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003026.29
LogP ≤ 518.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate
CID 130324848
tert-butyl N-[2-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-cyclopropylamino]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]carbamate
CID 158686442
tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate
CID 163411058
dipotassium;1-bromo-4-(3-chloro-2-fluorophenyl)butan-2-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl]indazole-3-carboxamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[[(1R)-1-cyclopropylethyl]amino]acetamide;(1R)-1-cyclopropylethanamine;hydride;oxido formate
CID 162161265
tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate
CID 142495989
4-amino-1-(3-chloro-2-fluorophenyl)-4-methylpentan-3-one;2-(3-carbamoylindazol-1-yl)acetic acid;1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-one;(3-chloro-2-fluorophenyl)methanamine;1-[2-[[5-(3-chloro-2-fluorophenyl)-2-methyl-3-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 159894809
5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 158932124
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide
CID 130325085
dipotassium;azane;5-bromo-1H-indole-3-carbonitrile;tert-butyl 2-bromoacetate;tert-butyl 2-(5-bromo-3-cyanoindol-1-yl)acetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-cyano-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;hydrogen peroxide;oxido formate;pyrimidin-5-amine;hydrate
CID 158275035
5-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3,5-dicarboxamide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;methane;phenylmethanamine
CID 162184733
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide
CID 130299940
1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129217446

Frequently Asked Questions

What is the IUPAC name of CID 159983787?
The IUPAC name of CID 159983787 (CID 159983787) is not available.
What is the SMILES notation for CID 159983787?
The canonical SMILES for CID 159983787 is C.C.C.C.C.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CNCc1cccc(Cl)c1F.CC(C)(C)OC(=O)N(CCNC1CC1)Cc1cccc(Cl)c1F.CC(C)(C)OC(=O)N(CCO)Cc1cccc(Cl)c1F.CC(C)(C)OC(=O)N(CCOS(C)(=O)=O)Cc1cccc(Cl)c1F.CC(C)(C)OC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CCN(CC)CC.CS(=O)(=O)Cl.NC1CC1.NCc1cccc(Cl)c1F.O=CO[O-].OCCNCc1cccc(Cl)c1F.[B].[H-].[H-].[K+].[K+].[Li+].
What is the InChIKey of CID 159983787?
The InChIKey is HOIWBOFJTQETAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24ClFN2O2.C15H21ClFNO5S.C15H18N4O5.C14H19ClFNO3.C13H17ClFNO2.C10H18O5.C9H11ClFNO.C7H7ClFN.C6H11BrO2.2C6H15N.C3H7N.CH3ClO2S.CH2O3.5CH4.B.2K.Li.2H/c1-17(2,3)23-16(22)21(10-9-20-13-7-8-13)11-12-5-4-6-14(18)15(12)19;1-15(2,3)23-14(19)18(8-9-22-24(4,20)21)10-11-6-5-7-12(16)13(11)17;1-15(2,3)24-14(23)17-8-4-5-10-9(6-8)12(13(16)22)18-19(10)7-11(20)21;1-14(2,3)20-13(19)17(7-8-18)9-10-5-4-6-11(15)12(10)16;1-13(2,3)18-11(17)8-16-7-9-5-4-6-10(14)12(9)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-8-3-1-2-7(9(8)11)6-12-4-5-13;8-6-3-1-2-5(4-10)7(6)9;1-6(2,3)9-5(8)4-7;2*1-4-7(5-2)6-3;4-3-1-2-3;1-5(2,3)4;2-1-4-3;;;;;;;;;;;/h4-6,13,20H,7-11H2,1-3H3;5-7H,8-10H2,1-4H3;4-6H,7H2,1-3H3,(H2,16,22)(H,17,23)(H,20,21);4-6,18H,7-9H2,1-3H3;4-6,16H,7-8H2,1-3H3;1-6H3;1-3,12-13H,4-6H2;1-3H,4,10H2;4H2,1-3H3;2*4-6H2,1-3H3;3H,1-2,4H2;1H3;1,3H;5*1H4;;;;;;/q;;;;;;;;;;;;;;;;;;;;3*+1;2*-1/p-1.
What are the key properties of CID 159983787?
CID 159983787 has a molecular weight of 3026.29 g/mol, XLogP of 18.40, 37 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159983787 is sourced from PubChem (CID 159983787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).