CID 89051432

C33H40Cl2FN5O4 — CID 89051432

IUPAC—
SMILESCCN(C)C(=O)[C@@H]1CC[C@@H](NC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1
InChIInChI=1S/C33H40Cl2FN5O4/c1-5-41(4)29(43)23-9-7-19(17-45-23)38-28(42)26-24(20-10-15-37-27(35)25(20)36)33(32(40-26)13-11-31(2,3)12-14-32)21-8-6-18(34)16-22(21)39-30(33)44/h6,8,10,15-16,19,23-24,26,40H,5,7,9,11-14,17H2,1-4H3,(H,38,42)(H,39,44)/t19-,23+,24+,26-,33-/m1/s1
InChIKeyVZQUZQSIUFRCPD-MHECCOITSA-N
MW660.62 g/mol
LogP4.95
Rot. Bonds5

About CID 89051432

CID 89051432 (PubChem CID 89051432) has the molecular formula C33H40Cl2FN5O4 and a molecular weight of 660.62 g/mol.

Molecular Properties

Compound NameCID 89051432
PubChem CID89051432
Molecular FormulaC33H40Cl2FN5O4
Molecular Weight660.62 g/mol
Exact Mass659.24
IUPAC Name—
SMILESCCN(C)C(=O)[C@@H]1CC[C@@H](NC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1
InChIInChI=1S/C33H40Cl2FN5O4/c1-5-41(4)29(43)23-9-7-19(17-45-23)38-28(42)26-24(20-10-15-37-27(35)25(20)36)33(32(40-26)13-11-31(2,3)12-14-32)21-8-6-18(34)16-22(21)39-30(33)44/h6,8,10,15-16,19,23-24,26,40H,5,7,9,11-14,17H2,1-4H3,(H,38,42)(H,39,44)/t19-,23+,24+,26-,33-/m1/s1
InChIKeyVZQUZQSIUFRCPD-MHECCOITSA-N
XLogP4.95
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.62
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Milademetan HCl
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SCHEMBL13276036
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LFFDLEZMJHUWFX-SAIQOWAYSA-N
CID 86672599
CID 89051605
CID 89051605
TWFKFVHSXJKVJU-SAIQOWAYSA-N
CID 86672600
CID 158882029
CID 158882029
CID 89051519
CID 89051519
CID 89051507
CID 89051507
CID 134289670
CID 134289670
CID 166753026
CID 166753026

Frequently Asked Questions

What is the IUPAC name of CID 89051432?
The IUPAC name of CID 89051432 (CID 89051432) is not available.
What is the SMILES notation for CID 89051432?
The canonical SMILES for CID 89051432 is CCN(C)C(=O)[C@@H]1CC[C@@H](NC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1.
What is the InChIKey of CID 89051432?
The InChIKey is VZQUZQSIUFRCPD-MHECCOITSA-N. The full InChI is InChI=1S/C33H40Cl2FN5O4/c1-5-41(4)29(43)23-9-7-19(17-45-23)38-28(42)26-24(20-10-15-37-27(35)25(20)36)33(32(40-26)13-11-31(2,3)12-14-32)21-8-6-18(34)16-22(21)39-30(33)44/h6,8,10,15-16,19,23-24,26,40H,5,7,9,11-14,17H2,1-4H3,(H,38,42)(H,39,44)/t19-,23+,24+,26-,33-/m1/s1.
What are the key properties of CID 89051432?
CID 89051432 has a molecular weight of 660.62 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89051432 is sourced from PubChem (CID 89051432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).