CID 89051519

C31H37Cl2FN4O5 — CID 89051519

IUPAC—
SMILESCO[C@H]1C[C@@H](NC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO[C@@H]1CO
InChIInChI=1S/C31H37Cl2FN4O5/c1-29(2)7-9-30(10-8-29)31(19-5-4-16(32)12-20(19)37-28(31)41)23(18-6-11-35-26(33)24(18)34)25(38-30)27(40)36-17-13-21(42-3)22(14-39)43-15-17/h4-6,11-12,17,21-23,25,38-39H,7-10,13-15H2,1-3H3,(H,36,40)(H,37,41)/t17-,21+,22-,23+,25-,31-/m1/s1
InChIKeyHCPBKNLYFBJQHM-CTGWGAJJSA-N
MW635.56 g/mol
LogP4.09
Rot. Bonds5

About CID 89051519

CID 89051519 (PubChem CID 89051519) has the molecular formula C31H37Cl2FN4O5 and a molecular weight of 635.56 g/mol.

Molecular Properties

Compound NameCID 89051519
PubChem CID89051519
Molecular FormulaC31H37Cl2FN4O5
Molecular Weight635.56 g/mol
Exact Mass634.21
IUPAC Name—
SMILESCO[C@H]1C[C@@H](NC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO[C@@H]1CO
InChIInChI=1S/C31H37Cl2FN4O5/c1-29(2)7-9-30(10-8-29)31(19-5-4-16(32)12-20(19)37-28(31)41)23(18-6-11-35-26(33)24(18)34)25(38-30)27(40)36-17-13-21(42-3)22(14-39)43-15-17/h4-6,11-12,17,21-23,25,38-39H,7-10,13-15H2,1-3H3,(H,36,40)(H,37,41)/t17-,21+,22-,23+,25-,31-/m1/s1
InChIKeyHCPBKNLYFBJQHM-CTGWGAJJSA-N
XLogP4.09
TPSA121.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.56
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 89051519?
The IUPAC name of CID 89051519 (CID 89051519) is not available.
What is the SMILES notation for CID 89051519?
The canonical SMILES for CID 89051519 is CO[C@H]1C[C@@H](NC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO[C@@H]1CO.
What is the InChIKey of CID 89051519?
The InChIKey is HCPBKNLYFBJQHM-CTGWGAJJSA-N. The full InChI is InChI=1S/C31H37Cl2FN4O5/c1-29(2)7-9-30(10-8-29)31(19-5-4-16(32)12-20(19)37-28(31)41)23(18-6-11-35-26(33)24(18)34)25(38-30)27(40)36-17-13-21(42-3)22(14-39)43-15-17/h4-6,11-12,17,21-23,25,38-39H,7-10,13-15H2,1-3H3,(H,36,40)(H,37,41)/t17-,21+,22-,23+,25-,31-/m1/s1.
What are the key properties of CID 89051519?
CID 89051519 has a molecular weight of 635.56 g/mol, XLogP of 4.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89051519 is sourced from PubChem (CID 89051519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).