CID 157387640

C68H73Cl5F8N10O11S15 — CID 157387640

IUPAC—
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1C1=NN=C(c2cccc(Cl)c2F)C1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C#N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C1=NN=C(c2cccc(Cl)c2F)C1.COC(=O)c1cccc(Cl)c1F.NNC(=O)c1cccc(Cl)c1F.O=C(O)c1cccc(Cl)c1F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/2C18H20ClF2N3O2.C10H15FN2O2.C8H6ClFO2.C7H6ClFN2O.C7H4ClFO2.S5.S4.S3.S2.H2S/c2*1-18(2,3)26-17(25)24-9-10(20)7-15(24)14-8-13(22-23-14)11-5-4-6-12(19)16(11)21;1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12;1-12-8(11)5-3-2-4-6(9)7(5)10;8-5-3-1-2-4(6(5)9)7(12)11-10;8-5-3-1-2-4(6(5)9)7(10)11;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2*4-6,10,15H,7-9H2,1-3H3;7-8H,4,6H2,1-3H3;2-4H,1H3;1-3H,10H2,(H,11,12);1-3H,(H,10,11);;;;;1H2/t10-,15+;10-,15-;7-,8+;;;;;;;;/m111......../s1
InChIKeyBLPRXQUTSQAOJF-XIEVYQFESA-N
MW2016.64 g/mol
LogP16.21
Rot. Bonds7

About CID 157387640

CID 157387640 (PubChem CID 157387640) has the molecular formula C68H73Cl5F8N10O11S15 and a molecular weight of 2016.64 g/mol.

Molecular Properties

Compound NameCID 157387640
PubChem CID157387640
Molecular FormulaC68H73Cl5F8N10O11S15
Molecular Weight2016.64 g/mol
Exact Mass2011.96
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1C1=NN=C(c2cccc(Cl)c2F)C1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C#N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C1=NN=C(c2cccc(Cl)c2F)C1.COC(=O)c1cccc(Cl)c1F.NNC(=O)c1cccc(Cl)c1F.O=C(O)c1cccc(Cl)c1F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/2C18H20ClF2N3O2.C10H15FN2O2.C8H6ClFO2.C7H6ClFN2O.C7H4ClFO2.S5.S4.S3.S2.H2S/c2*1-18(2,3)26-17(25)24-9-10(20)7-15(24)14-8-13(22-23-14)11-5-4-6-12(19)16(11)21;1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12;1-12-8(11)5-3-2-4-6(9)7(5)10;8-5-3-1-2-4(6(5)9)7(12)11-10;8-5-3-1-2-4(6(5)9)7(10)11;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2*4-6,10,15H,7-9H2,1-3H3;7-8H,4,6H2,1-3H3;2-4H,1H3;1-3H,10H2,(H,11,12);1-3H,(H,10,11);;;;;1H2/t10-,15+;10-,15-;7-,8+;;;;;;;;/m111......../s1
InChIKeyBLPRXQUTSQAOJF-XIEVYQFESA-N
XLogP16.21
TPSA280.57 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds7
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002016.64
LogP ≤ 516.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate
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tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
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tert-butyl (2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
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tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate
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tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
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tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
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Frequently Asked Questions

What is the IUPAC name of CID 157387640?
The IUPAC name of CID 157387640 (CID 157387640) is not available.
What is the SMILES notation for CID 157387640?
The canonical SMILES for CID 157387640 is CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1C1=NN=C(c2cccc(Cl)c2F)C1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C#N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C1=NN=C(c2cccc(Cl)c2F)C1.COC(=O)c1cccc(Cl)c1F.NNC(=O)c1cccc(Cl)c1F.O=C(O)c1cccc(Cl)c1F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 157387640?
The InChIKey is BLPRXQUTSQAOJF-XIEVYQFESA-N. The full InChI is InChI=1S/2C18H20ClF2N3O2.C10H15FN2O2.C8H6ClFO2.C7H6ClFN2O.C7H4ClFO2.S5.S4.S3.S2.H2S/c2*1-18(2,3)26-17(25)24-9-10(20)7-15(24)14-8-13(22-23-14)11-5-4-6-12(19)16(11)21;1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12;1-12-8(11)5-3-2-4-6(9)7(5)10;8-5-3-1-2-4(6(5)9)7(12)11-10;8-5-3-1-2-4(6(5)9)7(10)11;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2*4-6,10,15H,7-9H2,1-3H3;7-8H,4,6H2,1-3H3;2-4H,1H3;1-3H,10H2,(H,11,12);1-3H,(H,10,11);;;;;1H2/t10-,15+;10-,15-;7-,8+;;;;;;;;/m111......../s1.
What are the key properties of CID 157387640?
CID 157387640 has a molecular weight of 2016.64 g/mol, XLogP of 16.21, 7 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157387640 is sourced from PubChem (CID 157387640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).