CID 158715756

C69H68Cl3F4N11O6S3 — CID 158715756

IUPAC—
SMILESC.C.CC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc21.CC(=O)n1cc(NC=O)c2ccc(-c3cnc(C)nc3)cc21.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C34H28ClF2N5O3.C17H15ClF2N2O.C16H14N4O2.2CH4.ClH.S2.H2S/c1-19-38-15-23(16-39-19)21-10-11-25-22(17-41(20(2)43)30(25)12-21)13-32(44)42-18-24(36)14-31(42)34(45)40-29-9-5-7-27(33(29)37)26-6-3-4-8-28(26)35;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;1-10-17-6-13(7-18-10)12-3-4-14-15(19-9-21)8-20(11(2)22)16(14)5-12;;;;1-2;/h3-12,15-17,24,31H,13-14,18H2,1-2H3,(H,40,45);1-7,10,15,21H,8-9H2,(H,22,23);3-9H,1-2H3,(H,19,21);2*1H4;1H;;1H2/t24-,31+;10-,15+;;;;;;/m11....../s1
InChIKeyFZDJRKQCVFGVNH-YRKVMHNQSA-N
MW1425.93 g/mol
LogP14.87
Rot. Bonds12

About CID 158715756

CID 158715756 (PubChem CID 158715756) has the molecular formula C69H68Cl3F4N11O6S3 and a molecular weight of 1425.93 g/mol.

Molecular Properties

Compound NameCID 158715756
PubChem CID158715756
Molecular FormulaC69H68Cl3F4N11O6S3
Molecular Weight1425.93 g/mol
Exact Mass1423.35
IUPAC Name—
SMILESC.C.CC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc21.CC(=O)n1cc(NC=O)c2ccc(-c3cnc(C)nc3)cc21.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C34H28ClF2N5O3.C17H15ClF2N2O.C16H14N4O2.2CH4.ClH.S2.H2S/c1-19-38-15-23(16-39-19)21-10-11-25-22(17-41(20(2)43)30(25)12-21)13-32(44)42-18-24(36)14-31(42)34(45)40-29-9-5-7-27(33(29)37)26-6-3-4-8-28(26)35;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;1-10-17-6-13(7-18-10)12-3-4-14-15(19-9-21)8-20(11(2)22)16(14)5-12;;;;1-2;/h3-12,15-17,24,31H,13-14,18H2,1-2H3,(H,40,45);1-7,10,15,21H,8-9H2,(H,22,23);3-9H,1-2H3,(H,19,21);2*1H4;1H;;1H2/t24-,31+;10-,15+;;;;;;/m11....../s1
InChIKeyFZDJRKQCVFGVNH-YRKVMHNQSA-N
XLogP14.87
TPSA215.20 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.93
LogP ≤ 514.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 126643505
[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methanesulfonyl chloride;(2S,4R)-1-[[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 160819629
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 123921366
(2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 118323385
(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methoxyethylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 118323428
(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide
CID 175214147
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indole-3-carboxamide
CID 118334297
(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-[3-formyl-5-(6-methylpyridazin-4-yl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 146238505
[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid
CID 135178988
(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
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane
CID 159560906
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 126642920

Frequently Asked Questions

What is the IUPAC name of CID 158715756?
The IUPAC name of CID 158715756 (CID 158715756) is not available.
What is the SMILES notation for CID 158715756?
The canonical SMILES for CID 158715756 is C.C.CC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc21.CC(=O)n1cc(NC=O)c2ccc(-c3cnc(C)nc3)cc21.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.
What is the InChIKey of CID 158715756?
The InChIKey is FZDJRKQCVFGVNH-YRKVMHNQSA-N. The full InChI is InChI=1S/C34H28ClF2N5O3.C17H15ClF2N2O.C16H14N4O2.2CH4.ClH.S2.H2S/c1-19-38-15-23(16-39-19)21-10-11-25-22(17-41(20(2)43)30(25)12-21)13-32(44)42-18-24(36)14-31(42)34(45)40-29-9-5-7-27(33(29)37)26-6-3-4-8-28(26)35;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;1-10-17-6-13(7-18-10)12-3-4-14-15(19-9-21)8-20(11(2)22)16(14)5-12;;;;1-2;/h3-12,15-17,24,31H,13-14,18H2,1-2H3,(H,40,45);1-7,10,15,21H,8-9H2,(H,22,23);3-9H,1-2H3,(H,19,21);2*1H4;1H;;1H2/t24-,31+;10-,15+;;;;;;/m11....../s1.
What are the key properties of CID 158715756?
CID 158715756 has a molecular weight of 1425.93 g/mol, XLogP of 14.87, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158715756 is sourced from PubChem (CID 158715756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).