CID 159817815

C79H99B2F4N21O9S — CID 159817815

IUPAC—
SMILESC.CC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)CC1.Cc1ccc(NC(=O)Nc2cc(CN3CCN(S(=O)(=O)N(C)C)CC3)ccc2F)cn1.Cc1ccc(NC(=O)Nc2cc(CN3CCN([B]C=O)CC3)ccc2F)cn1.Cc1ccc(NC(=O)Nc2cc(CN3CCN([B]C=O)CC3)ccc2F)cn1
InChIInChI=1S/C20H27FN6O3S.C20H24FN5O2.2C19H22BFN5O2.CH4/c1-15-4-6-17(13-22-15)23-20(28)24-19-12-16(5-7-18(19)21)14-26-8-10-27(11-9-26)31(29,30)25(2)3;1-14-3-5-17(12-22-14)23-20(28)24-19-11-16(4-6-18(19)21)13-25-7-9-26(10-8-25)15(2)27;2*1-14-2-4-16(11-22-14)23-19(28)24-18-10-15(3-5-17(18)21)12-25-6-8-26(9-7-25)20-13-27;/h4-7,12-13H,8-11,14H2,1-3H3,(H2,23,24,28);3-6,11-12H,7-10,13H2,1-2H3,(H2,23,24,28);2*2-5,10-11,13H,6-9,12H2,1H3,(H2,23,24,28);1H4
InChIKeyDRTCBZNDPMRLIF-UHFFFAOYSA-N
MW1616.48 g/mol
LogP9.77
Rot. Bonds22

About CID 159817815

CID 159817815 (PubChem CID 159817815) has the molecular formula C79H99B2F4N21O9S and a molecular weight of 1616.48 g/mol.

Molecular Properties

Compound NameCID 159817815
PubChem CID159817815
Molecular FormulaC79H99B2F4N21O9S
Molecular Weight1616.48 g/mol
Exact Mass1615.78
IUPAC Name—
SMILESC.CC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)CC1.Cc1ccc(NC(=O)Nc2cc(CN3CCN(S(=O)(=O)N(C)C)CC3)ccc2F)cn1.Cc1ccc(NC(=O)Nc2cc(CN3CCN([B]C=O)CC3)ccc2F)cn1.Cc1ccc(NC(=O)Nc2cc(CN3CCN([B]C=O)CC3)ccc2F)cn1
InChIInChI=1S/C20H27FN6O3S.C20H24FN5O2.2C19H22BFN5O2.CH4/c1-15-4-6-17(13-22-15)23-20(28)24-19-12-16(5-7-18(19)21)14-26-8-10-27(11-9-26)31(29,30)25(2)3;1-14-3-5-17(12-22-14)23-20(28)24-19-11-16(4-6-18(19)21)13-25-7-9-26(10-8-25)15(2)27;2*1-14-2-4-16(11-22-14)23-19(28)24-18-10-15(3-5-17(18)21)12-25-6-8-26(9-7-25)20-13-27;/h4-7,12-13H,8-11,14H2,1-3H3,(H2,23,24,28);3-6,11-12H,7-10,13H2,1-2H3,(H2,23,24,28);2*2-5,10-11,13H,6-9,12H2,1H3,(H2,23,24,28);1H4
InChIKeyDRTCBZNDPMRLIF-UHFFFAOYSA-N
XLogP9.77
TPSA330.59 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001616.48
LogP ≤ 59.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-4-yl]-N-methylpropanamide
CID 56840161
bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride
CID 160899656
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
CID 66677156
1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676155
methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11589447
1-[2-fluoro-5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676675
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
1-[5-[[(3S,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676872
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-N-methylpropanamide
CID 56839493
(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
CID 68548928
propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676670
1-[2-fluoro-5-[[(3S)-3-(methoxymethyl)-4-propylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 91133892

Frequently Asked Questions

What is the IUPAC name of CID 159817815?
The IUPAC name of CID 159817815 (CID 159817815) is not available.
What is the SMILES notation for CID 159817815?
The canonical SMILES for CID 159817815 is C.CC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)CC1.Cc1ccc(NC(=O)Nc2cc(CN3CCN(S(=O)(=O)N(C)C)CC3)ccc2F)cn1.Cc1ccc(NC(=O)Nc2cc(CN3CCN([B]C=O)CC3)ccc2F)cn1.Cc1ccc(NC(=O)Nc2cc(CN3CCN([B]C=O)CC3)ccc2F)cn1.
What is the InChIKey of CID 159817815?
The InChIKey is DRTCBZNDPMRLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O3S.C20H24FN5O2.2C19H22BFN5O2.CH4/c1-15-4-6-17(13-22-15)23-20(28)24-19-12-16(5-7-18(19)21)14-26-8-10-27(11-9-26)31(29,30)25(2)3;1-14-3-5-17(12-22-14)23-20(28)24-19-11-16(4-6-18(19)21)13-25-7-9-26(10-8-25)15(2)27;2*1-14-2-4-16(11-22-14)23-19(28)24-18-10-15(3-5-17(18)21)12-25-6-8-26(9-7-25)20-13-27;/h4-7,12-13H,8-11,14H2,1-3H3,(H2,23,24,28);3-6,11-12H,7-10,13H2,1-2H3,(H2,23,24,28);2*2-5,10-11,13H,6-9,12H2,1H3,(H2,23,24,28);1H4.
What are the key properties of CID 159817815?
CID 159817815 has a molecular weight of 1616.48 g/mol, XLogP of 9.77, 22 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159817815 is sourced from PubChem (CID 159817815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).