CID 166753026

C35H44Cl2FN5O4 — CID 166753026

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCN(CC(=O)OC(C)(C)C)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C35H44Cl2FN5O4/c1-32(2,3)47-25(44)19-43-16-9-21(10-17-43)40-30(45)28-26(22-8-15-39-29(37)27(22)38)35(34(42-28)13-11-33(4,5)12-14-34)23-7-6-20(36)18-24(23)41-31(35)46/h6-8,15,18,21,26,28,42H,9-14,16-17,19H2,1-5H3,(H,40,45)(H,41,46)/t26-,28+,35+/m0/s1
InChIKeyBXHDUGWEGKOUQU-HMFZJFDYSA-N
MW688.67 g/mol
LogP5.73
Rot. Bonds5

About CID 166753026

CID 166753026 (PubChem CID 166753026) has the molecular formula C35H44Cl2FN5O4 and a molecular weight of 688.67 g/mol.

Molecular Properties

Compound NameCID 166753026
PubChem CID166753026
Molecular FormulaC35H44Cl2FN5O4
Molecular Weight688.67 g/mol
Exact Mass687.28
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCN(CC(=O)OC(C)(C)C)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C35H44Cl2FN5O4/c1-32(2,3)47-25(44)19-43-16-9-21(10-17-43)40-30(45)28-26(22-8-15-39-29(37)27(22)38)35(34(42-28)13-11-33(4,5)12-14-34)23-7-6-20(36)18-24(23)41-31(35)46/h6-8,15,18,21,26,28,42H,9-14,16-17,19H2,1-5H3,(H,40,45)(H,41,46)/t26-,28+,35+/m0/s1
InChIKeyBXHDUGWEGKOUQU-HMFZJFDYSA-N
XLogP5.73
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.67
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 166753026?
The IUPAC name of CID 166753026 (CID 166753026) is not available.
What is the SMILES notation for CID 166753026?
The canonical SMILES for CID 166753026 is CC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCN(CC(=O)OC(C)(C)C)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 166753026?
The InChIKey is BXHDUGWEGKOUQU-HMFZJFDYSA-N. The full InChI is InChI=1S/C35H44Cl2FN5O4/c1-32(2,3)47-25(44)19-43-16-9-21(10-17-43)40-30(45)28-26(22-8-15-39-29(37)27(22)38)35(34(42-28)13-11-33(4,5)12-14-34)23-7-6-20(36)18-24(23)41-31(35)46/h6-8,15,18,21,26,28,42H,9-14,16-17,19H2,1-5H3,(H,40,45)(H,41,46)/t26-,28+,35+/m0/s1.
What are the key properties of CID 166753026?
CID 166753026 has a molecular weight of 688.67 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166753026 is sourced from PubChem (CID 166753026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).