CID 89051507

C33H39Cl2FN4O4 — CID 89051507

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CC3(C1)CC(CO)(CO)C3)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C33H39Cl2FN4O4/c1-29(2)6-8-32(9-7-29)33(21-4-3-18(34)11-22(21)39-28(33)44)23(20-5-10-37-26(35)24(20)36)25(40-32)27(43)38-19-12-30(13-19)14-31(15-30,16-41)17-42/h3-5,10-11,19,23,25,40-42H,6-9,12-17H2,1-2H3,(H,38,43)(H,39,44)/t23-,25+,33+/m0/s1
InChIKeyXBKRIKAJWCRSSZ-XWGJKWOWSA-N
MW645.60 g/mol
LogP4.84
Rot. Bonds5

About CID 89051507

CID 89051507 (PubChem CID 89051507) has the molecular formula C33H39Cl2FN4O4 and a molecular weight of 645.60 g/mol.

Molecular Properties

Compound NameCID 89051507
PubChem CID89051507
Molecular FormulaC33H39Cl2FN4O4
Molecular Weight645.60 g/mol
Exact Mass644.23
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CC3(C1)CC(CO)(CO)C3)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C33H39Cl2FN4O4/c1-29(2)6-8-32(9-7-29)33(21-4-3-18(34)11-22(21)39-28(33)44)23(20-5-10-37-26(35)24(20)36)25(40-32)27(43)38-19-12-30(13-19)14-31(15-30,16-41)17-42/h3-5,10-11,19,23,25,40-42H,6-9,12-17H2,1-2H3,(H,38,43)(H,39,44)/t23-,25+,33+/m0/s1
InChIKeyXBKRIKAJWCRSSZ-XWGJKWOWSA-N
XLogP4.84
TPSA123.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.60
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 89051507 with MolForge

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

Launch Full Analysis

Related Compounds

CID 89051605
CID 89051605
CID 88931753
CID 88931753
CID 89051519
CID 89051519
Milademetan HCl
CID 89051342
CID 141460490
CID 141460490
CID 134289670
CID 134289670
CID 166753026
CID 166753026
CID 89051432
CID 89051432
SCHEMBL13276036
CID 86672602
LFFDLEZMJHUWFX-SAIQOWAYSA-N
CID 86672599
TWFKFVHSXJKVJU-SAIQOWAYSA-N
CID 86672600
CID 158882029
CID 158882029

Frequently Asked Questions

What is the IUPAC name of CID 89051507?
The IUPAC name of CID 89051507 (CID 89051507) is not available.
What is the SMILES notation for CID 89051507?
The canonical SMILES for CID 89051507 is CC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CC3(C1)CC(CO)(CO)C3)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 89051507?
The InChIKey is XBKRIKAJWCRSSZ-XWGJKWOWSA-N. The full InChI is InChI=1S/C33H39Cl2FN4O4/c1-29(2)6-8-32(9-7-29)33(21-4-3-18(34)11-22(21)39-28(33)44)23(20-5-10-37-26(35)24(20)36)25(40-32)27(43)38-19-12-30(13-19)14-31(15-30,16-41)17-42/h3-5,10-11,19,23,25,40-42H,6-9,12-17H2,1-2H3,(H,38,43)(H,39,44)/t23-,25+,33+/m0/s1.
What are the key properties of CID 89051507?
CID 89051507 has a molecular weight of 645.60 g/mol, XLogP of 4.84, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89051507 is sourced from PubChem (CID 89051507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).