CID 157190634

C44H41BCl2F6N10NaO4 — CID 157190634

IUPAC—
SMILESCC(C)(C)C(=O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.CC(C)(C)C(O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.[B].[H-].[Na+]
InChIInChI=1S/C22H21ClF3N5O2.C22H19ClF3N5O2.B.Na.H/c2*1-21(2,3)19(32)14-9-16(23)28-11-15(14)30-20(33)12-6-7-27-18(8-12)31-17-5-4-13(10-29-17)22(24,25)26;;;/h4-11,19,32H,1-3H3,(H,30,33)(H,27,29,31);4-11H,1-3H3,(H,30,33)(H,27,29,31);;;/q;;;+1;-1
InChIKeyQYTVFKIBZWBBDH-UHFFFAOYSA-N
MW992.57 g/mol
LogP8.12
Rot. Bonds10

About CID 157190634

CID 157190634 (PubChem CID 157190634) has the molecular formula C44H41BCl2F6N10NaO4 and a molecular weight of 992.57 g/mol.

Molecular Properties

Compound NameCID 157190634
PubChem CID157190634
Molecular FormulaC44H41BCl2F6N10NaO4
Molecular Weight992.57 g/mol
Exact Mass991.26
IUPAC Name—
SMILESCC(C)(C)C(=O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.CC(C)(C)C(O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.[B].[H-].[Na+]
InChIInChI=1S/C22H21ClF3N5O2.C22H19ClF3N5O2.B.Na.H/c2*1-21(2,3)19(32)14-9-16(23)28-11-15(14)30-20(33)12-6-7-27-18(8-12)31-17-5-4-13(10-29-17)22(24,25)26;;;/h4-11,19,32H,1-3H3,(H,30,33)(H,27,29,31);4-11H,1-3H3,(H,30,33)(H,27,29,31);;;/q;;;+1;-1
InChIKeyQYTVFKIBZWBBDH-UHFFFAOYSA-N
XLogP8.12
TPSA196.90 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.57
LogP ≤ 58.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157190634?
The IUPAC name of CID 157190634 (CID 157190634) is not available.
What is the SMILES notation for CID 157190634?
The canonical SMILES for CID 157190634 is CC(C)(C)C(=O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.CC(C)(C)C(O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.[B].[H-].[Na+].
What is the InChIKey of CID 157190634?
The InChIKey is QYTVFKIBZWBBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2.C22H19ClF3N5O2.B.Na.H/c2*1-21(2,3)19(32)14-9-16(23)28-11-15(14)30-20(33)12-6-7-27-18(8-12)31-17-5-4-13(10-29-17)22(24,25)26;;;/h4-11,19,32H,1-3H3,(H,30,33)(H,27,29,31);4-11H,1-3H3,(H,30,33)(H,27,29,31);;;/q;;;+1;-1.
What are the key properties of CID 157190634?
CID 157190634 has a molecular weight of 992.57 g/mol, XLogP of 8.12, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157190634 is sourced from PubChem (CID 157190634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).