CID 160584751

C35H43Cl2FN4O4 — CID 160584751

IUPAC—
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1
InChIInChI=1S/C35H43Cl2FN4O4/c1-5-42(6-2)31(44)25-9-7-20(19-46-25)17-24(43)22-18-34(14-12-33(3,4)13-15-34)35(27(22)21-11-16-39-29(37)28(21)38)23-8-10-26(36)40-30(23)41-32(35)45/h8,10-11,16,20,22,25,27H,5-7,9,12-15,17-19H2,1-4H3,(H,40,41,45)/t20-,22-,25-,27-,35+/m0/s1
InChIKeyHLEXJXULNGCYGM-RWMCVVPLSA-N
MW673.66 g/mol
LogP7.13
Rot. Bonds7

About CID 160584751

CID 160584751 (PubChem CID 160584751) has the molecular formula C35H43Cl2FN4O4 and a molecular weight of 673.66 g/mol.

Molecular Properties

Compound NameCID 160584751
PubChem CID160584751
Molecular FormulaC35H43Cl2FN4O4
Molecular Weight673.66 g/mol
Exact Mass672.26
IUPAC Name—
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1
InChIInChI=1S/C35H43Cl2FN4O4/c1-5-42(6-2)31(44)25-9-7-20(19-46-25)17-24(43)22-18-34(14-12-33(3,4)13-15-34)35(27(22)21-11-16-39-29(37)28(21)38)23-8-10-26(36)40-30(23)41-32(35)45/h8,10-11,16,20,22,25,27H,5-7,9,12-15,17-19H2,1-4H3,(H,40,41,45)/t20-,22-,25-,27-,35+/m0/s1
InChIKeyHLEXJXULNGCYGM-RWMCVVPLSA-N
XLogP7.13
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.66
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160584751?
The IUPAC name of CID 160584751 (CID 160584751) is not available.
What is the SMILES notation for CID 160584751?
The canonical SMILES for CID 160584751 is CCN(CC)C(=O)[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1.
What is the InChIKey of CID 160584751?
The InChIKey is HLEXJXULNGCYGM-RWMCVVPLSA-N. The full InChI is InChI=1S/C35H43Cl2FN4O4/c1-5-42(6-2)31(44)25-9-7-20(19-46-25)17-24(43)22-18-34(14-12-33(3,4)13-15-34)35(27(22)21-11-16-39-29(37)28(21)38)23-8-10-26(36)40-30(23)41-32(35)45/h8,10-11,16,20,22,25,27H,5-7,9,12-15,17-19H2,1-4H3,(H,40,41,45)/t20-,22-,25-,27-,35+/m0/s1.
What are the key properties of CID 160584751?
CID 160584751 has a molecular weight of 673.66 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160584751 is sourced from PubChem (CID 160584751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).