CID 71020649

C28H29Cl2FN4O3 — CID 71020649

IUPAC—
SMILESCC(=O)N1CC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1
InChIInChI=1S/C28H29Cl2FN4O3/c1-15(36)35-13-17(14-35)32-25(37)24-22(18-6-5-7-20(30)23(18)31)28(27(34-24)10-3-2-4-11-27)19-9-8-16(29)12-21(19)33-26(28)38/h5-9,12,17,22,24,34H,2-4,10-11,13-14H2,1H3,(H,32,37)(H,33,38)/t22-,24+,28+/m0/s1
InChIKeySDCCOKXGHZANMZ-ZQIDGUAPSA-N
MW559.47 g/mol
LogP4.13
Rot. Bonds3

About CID 71020649

CID 71020649 (PubChem CID 71020649) has the molecular formula C28H29Cl2FN4O3 and a molecular weight of 559.47 g/mol.

Molecular Properties

Compound NameCID 71020649
PubChem CID71020649
Molecular FormulaC28H29Cl2FN4O3
Molecular Weight559.47 g/mol
Exact Mass558.16
IUPAC Name—
SMILESCC(=O)N1CC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1
InChIInChI=1S/C28H29Cl2FN4O3/c1-15(36)35-13-17(14-35)32-25(37)24-22(18-6-5-7-20(30)23(18)31)28(27(34-24)10-3-2-4-11-27)19-9-8-16(29)12-21(19)33-26(28)38/h5-9,12,17,22,24,34H,2-4,10-11,13-14H2,1H3,(H,32,37)(H,33,38)/t22-,24+,28+/m0/s1
InChIKeySDCCOKXGHZANMZ-ZQIDGUAPSA-N
XLogP4.13
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze CID 71020649 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 71020649?
The IUPAC name of CID 71020649 (CID 71020649) is not available.
What is the SMILES notation for CID 71020649?
The canonical SMILES for CID 71020649 is CC(=O)N1CC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1.
What is the InChIKey of CID 71020649?
The InChIKey is SDCCOKXGHZANMZ-ZQIDGUAPSA-N. The full InChI is InChI=1S/C28H29Cl2FN4O3/c1-15(36)35-13-17(14-35)32-25(37)24-22(18-6-5-7-20(30)23(18)31)28(27(34-24)10-3-2-4-11-27)19-9-8-16(29)12-21(19)33-26(28)38/h5-9,12,17,22,24,34H,2-4,10-11,13-14H2,1H3,(H,32,37)(H,33,38)/t22-,24+,28+/m0/s1.
What are the key properties of CID 71020649?
CID 71020649 has a molecular weight of 559.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71020649 is sourced from PubChem (CID 71020649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).