CID 161050370

C78H99BBrCl4F2N16O22 — CID 161050370

IUPAC—
SMILESC.C.CC(C)(C)OC(=O)C(=O)OC(C)(C)C.COCCBr.COCCn1cc(N)ccc1=O.COCCn1cc(NC(=O)c2cc(OC(C)c3c(Cl)ccc(F)c3Cl)c(N)nn2)ccc1=O.COCCn1cc(NC(=O)c2cc(OC(C)c3c(Cl)ccc(F)c3Cl)c(N)nn2)ccc1=O.COCCn1cc([N+](=O)[O-])ccc1=O.O=c1ccc([N+](=O)[O-])c[nH]1.[B]
InChIInChI=1S/2C21H20Cl2FN5O4.C10H18O4.C8H10N2O4.C8H12N2O2.C5H4N2O3.C3H7BrO.2CH4.B/c2*1-11(18-13(22)4-5-14(24)19(18)23)33-16-9-15(27-28-20(16)25)21(31)26-12-3-6-17(30)29(10-12)7-8-32-2;1-9(2,3)13-7(11)8(12)14-10(4,5)6;1-14-5-4-9-6-7(10(12)13)2-3-8(9)11;1-12-5-4-10-6-7(9)2-3-8(10)11;8-5-2-1-4(3-6-5)7(9)10;1-5-3-2-4;;;/h2*3-6,9-11H,7-8H2,1-2H3,(H2,25,28)(H,26,31);1-6H3;2-3,6H,4-5H2,1H3;2-3,6H,4-5,9H2,1H3;1-3H,(H,6,8);2-3H2,1H3;2*1H4;
InChIKeyRHFLETFBZSVPFE-UHFFFAOYSA-N
MW1883.26 g/mol
LogP11.76
Rot. Bonds26

About CID 161050370

CID 161050370 (PubChem CID 161050370) has the molecular formula C78H99BBrCl4F2N16O22 and a molecular weight of 1883.26 g/mol.

Molecular Properties

Compound NameCID 161050370
PubChem CID161050370
Molecular FormulaC78H99BBrCl4F2N16O22
Molecular Weight1883.26 g/mol
Exact Mass1879.51
IUPAC Name—
SMILESC.C.CC(C)(C)OC(=O)C(=O)OC(C)(C)C.COCCBr.COCCn1cc(N)ccc1=O.COCCn1cc(NC(=O)c2cc(OC(C)c3c(Cl)ccc(F)c3Cl)c(N)nn2)ccc1=O.COCCn1cc(NC(=O)c2cc(OC(C)c3c(Cl)ccc(F)c3Cl)c(N)nn2)ccc1=O.COCCn1cc([N+](=O)[O-])ccc1=O.O=c1ccc([N+](=O)[O-])c[nH]1.[B]
InChIInChI=1S/2C21H20Cl2FN5O4.C10H18O4.C8H10N2O4.C8H12N2O2.C5H4N2O3.C3H7BrO.2CH4.B/c2*1-11(18-13(22)4-5-14(24)19(18)23)33-16-9-15(27-28-20(16)25)21(31)26-12-3-6-17(30)29(10-12)7-8-32-2;1-9(2,3)13-7(11)8(12)14-10(4,5)6;1-14-5-4-9-6-7(10(12)13)2-3-8(9)11;1-12-5-4-10-6-7(9)2-3-8(10)11;8-5-2-1-4(3-6-5)7(9)10;1-5-3-2-4;;;/h2*3-6,9-11H,7-8H2,1-2H3,(H2,25,28)(H,26,31);1-6H3;2-3,6H,4-5H2,1H3;2-3,6H,4-5,9H2,1H3;1-3H,(H,6,8);2-3H2,1H3;2*1H4;
InChIKeyRHFLETFBZSVPFE-UHFFFAOYSA-N
XLogP11.76
TPSA512.17 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001883.26
LogP ≤ 511.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide;6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid;tert-butyl (2S,6R)-4-(4-aminobenzoyl)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carbonyl]amino]benzoyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-(4-nitrobenzoyl)piperazine-1-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate;methane
CID 158047431
CID 158229721
CID 158229721
tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90326868
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 58886040
propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate
CID 148916578
N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide
CID 123184420
1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 21110738
5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 71579787
1-(2-fluorophenyl)-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]pyrazole-3-carboxamide
CID 99586713
2-fluoro-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]pyridine-4-carboxamide
CID 61294942
tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118555147
6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
CID 159364503

Frequently Asked Questions

What is the IUPAC name of CID 161050370?
The IUPAC name of CID 161050370 (CID 161050370) is not available.
What is the SMILES notation for CID 161050370?
The canonical SMILES for CID 161050370 is C.C.CC(C)(C)OC(=O)C(=O)OC(C)(C)C.COCCBr.COCCn1cc(N)ccc1=O.COCCn1cc(NC(=O)c2cc(OC(C)c3c(Cl)ccc(F)c3Cl)c(N)nn2)ccc1=O.COCCn1cc(NC(=O)c2cc(OC(C)c3c(Cl)ccc(F)c3Cl)c(N)nn2)ccc1=O.COCCn1cc([N+](=O)[O-])ccc1=O.O=c1ccc([N+](=O)[O-])c[nH]1.[B].
What is the InChIKey of CID 161050370?
The InChIKey is RHFLETFBZSVPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20Cl2FN5O4.C10H18O4.C8H10N2O4.C8H12N2O2.C5H4N2O3.C3H7BrO.2CH4.B/c2*1-11(18-13(22)4-5-14(24)19(18)23)33-16-9-15(27-28-20(16)25)21(31)26-12-3-6-17(30)29(10-12)7-8-32-2;1-9(2,3)13-7(11)8(12)14-10(4,5)6;1-14-5-4-9-6-7(10(12)13)2-3-8(9)11;1-12-5-4-10-6-7(9)2-3-8(10)11;8-5-2-1-4(3-6-5)7(9)10;1-5-3-2-4;;;/h2*3-6,9-11H,7-8H2,1-2H3,(H2,25,28)(H,26,31);1-6H3;2-3,6H,4-5H2,1H3;2-3,6H,4-5,9H2,1H3;1-3H,(H,6,8);2-3H2,1H3;2*1H4;.
What are the key properties of CID 161050370?
CID 161050370 has a molecular weight of 1883.26 g/mol, XLogP of 11.76, 26 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161050370 is sourced from PubChem (CID 161050370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).