CID 89051605

C30H35Cl2FN4O3 — CID 89051605

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCC(O)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C30H35Cl2FN4O3/c1-28(2)10-12-29(13-11-28)30(20-8-3-16(31)15-21(20)36-27(30)40)22(19-9-14-34-25(32)23(19)33)24(37-29)26(39)35-17-4-6-18(38)7-5-17/h3,8-9,14-15,17-18,22,24,37-38H,4-7,10-13H2,1-2H3,(H,35,39)(H,36,40)/t17?,18?,22-,24+,30+/m0/s1
InChIKeyGNXCKPYVGSUNAV-DWGCXROYSA-N
MW589.54 g/mol
LogP5.23
Rot. Bonds3

About CID 89051605

CID 89051605 (PubChem CID 89051605) has the molecular formula C30H35Cl2FN4O3 and a molecular weight of 589.54 g/mol.

Molecular Properties

Compound NameCID 89051605
PubChem CID89051605
Molecular FormulaC30H35Cl2FN4O3
Molecular Weight589.54 g/mol
Exact Mass588.21
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCC(O)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C30H35Cl2FN4O3/c1-28(2)10-12-29(13-11-28)30(20-8-3-16(31)15-21(20)36-27(30)40)22(19-9-14-34-25(32)23(19)33)24(37-29)26(39)35-17-4-6-18(38)7-5-17/h3,8-9,14-15,17-18,22,24,37-38H,4-7,10-13H2,1-2H3,(H,35,39)(H,36,40)/t17?,18?,22-,24+,30+/m0/s1
InChIKeyGNXCKPYVGSUNAV-DWGCXROYSA-N
XLogP5.23
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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CID 141460490
CID 89051507
CID 89051507
LFFDLEZMJHUWFX-SAIQOWAYSA-N
CID 86672599
CID 134289670
CID 134289670
CID 89051432
CID 89051432
SCHEMBL13276036
CID 86672602
TWFKFVHSXJKVJU-SAIQOWAYSA-N
CID 86672600
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CID 166753026
CID 89051519
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CID 158882029

Frequently Asked Questions

What is the IUPAC name of CID 89051605?
The IUPAC name of CID 89051605 (CID 89051605) is not available.
What is the SMILES notation for CID 89051605?
The canonical SMILES for CID 89051605 is CC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCC(O)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 89051605?
The InChIKey is GNXCKPYVGSUNAV-DWGCXROYSA-N. The full InChI is InChI=1S/C30H35Cl2FN4O3/c1-28(2)10-12-29(13-11-28)30(20-8-3-16(31)15-21(20)36-27(30)40)22(19-9-14-34-25(32)23(19)33)24(37-29)26(39)35-17-4-6-18(38)7-5-17/h3,8-9,14-15,17-18,22,24,37-38H,4-7,10-13H2,1-2H3,(H,35,39)(H,36,40)/t17?,18?,22-,24+,30+/m0/s1.
What are the key properties of CID 89051605?
CID 89051605 has a molecular weight of 589.54 g/mol, XLogP of 5.23, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89051605 is sourced from PubChem (CID 89051605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).