CID 161419303

C58H62Br2ClF2N11O9S3 — CID 161419303

IUPAC—
SMILESC.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)O.Cl.O=C(Cc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C28H26BrFN6O4.C18H17N3O4.C11H12BrFN2O.CH4.ClH.S2.H2S/c1-15(37)21-13-35(22-9-24(40-3)19(8-20(21)22)17-10-31-16(2)32-11-17)14-27(38)36-12-18(30)7-23(36)28(39)34-26-6-4-5-25(29)33-26;1-10(22)15-8-21(9-18(23)24)16-5-17(25-3)13(4-14(15)16)12-6-19-11(2)20-7-12;12-11-3-1-2-8(15-11)5-10(16)9-4-7(13)6-14-9;;;1-2;/h4-6,8-11,13,18,23H,7,12,14H2,1-3H3,(H,33,34,39);4-8H,9H2,1-3H3,(H,23,24);1-3,7,9,14H,4-6H2;1H4;1H;;1H2/t18-,23+;;7-,9+;;;;/m1.1..../s1
InChIKeyUKLOJOCLNMHBRB-YXSIVREGSA-N
MW1386.66 g/mol
LogP9.88
Rot. Bonds15

About CID 161419303

CID 161419303 (PubChem CID 161419303) has the molecular formula C58H62Br2ClF2N11O9S3 and a molecular weight of 1386.66 g/mol.

Molecular Properties

Compound NameCID 161419303
PubChem CID161419303
Molecular FormulaC58H62Br2ClF2N11O9S3
Molecular Weight1386.66 g/mol
Exact Mass1383.19
IUPAC Name—
SMILESC.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)O.Cl.O=C(Cc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C28H26BrFN6O4.C18H17N3O4.C11H12BrFN2O.CH4.ClH.S2.H2S/c1-15(37)21-13-35(22-9-24(40-3)19(8-20(21)22)17-10-31-16(2)32-11-17)14-27(38)36-12-18(30)7-23(36)28(39)34-26-6-4-5-25(29)33-26;1-10(22)15-8-21(9-18(23)24)16-5-17(25-3)13(4-14(15)16)12-6-19-11(2)20-7-12;12-11-3-1-2-8(15-11)5-10(16)9-4-7(13)6-14-9;;;1-2;/h4-6,8-11,13,18,23H,7,12,14H2,1-3H3,(H,33,34,39);4-8H,9H2,1-3H3,(H,23,24);1-3,7,9,14H,4-6H2;1H4;1H;;1H2/t18-,23+;;7-,9+;;;;/m1.1..../s1
InChIKeyUKLOJOCLNMHBRB-YXSIVREGSA-N
XLogP9.88
TPSA255.61 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001386.66
LogP ≤ 59.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze CID 161419303 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate
CID 169052584
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126622254
CID 157418870
CID 157418870
2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid
CID 126622184
(2S,4R)-1-[2-[3-acetyl-5-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 160824871
[(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate
CID 139313778
CID 161201491
CID 161201491
CID 159919834
CID 159919834
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118323588
(4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 135171846
CID 158549479
CID 158549479
(2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 161131415

Frequently Asked Questions

What is the IUPAC name of CID 161419303?
The IUPAC name of CID 161419303 (CID 161419303) is not available.
What is the SMILES notation for CID 161419303?
The canonical SMILES for CID 161419303 is C.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)O.Cl.O=C(Cc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.
What is the InChIKey of CID 161419303?
The InChIKey is UKLOJOCLNMHBRB-YXSIVREGSA-N. The full InChI is InChI=1S/C28H26BrFN6O4.C18H17N3O4.C11H12BrFN2O.CH4.ClH.S2.H2S/c1-15(37)21-13-35(22-9-24(40-3)19(8-20(21)22)17-10-31-16(2)32-11-17)14-27(38)36-12-18(30)7-23(36)28(39)34-26-6-4-5-25(29)33-26;1-10(22)15-8-21(9-18(23)24)16-5-17(25-3)13(4-14(15)16)12-6-19-11(2)20-7-12;12-11-3-1-2-8(15-11)5-10(16)9-4-7(13)6-14-9;;;1-2;/h4-6,8-11,13,18,23H,7,12,14H2,1-3H3,(H,33,34,39);4-8H,9H2,1-3H3,(H,23,24);1-3,7,9,14H,4-6H2;1H4;1H;;1H2/t18-,23+;;7-,9+;;;;/m1.1..../s1.
What are the key properties of CID 161419303?
CID 161419303 has a molecular weight of 1386.66 g/mol, XLogP of 9.88, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161419303 is sourced from PubChem (CID 161419303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).