CID 157468460

C50H63F2N19O5 — CID 157468460

IUPAC—
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCN(Cc2ccccc2)C1.CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCNC1.CO.N/N=N/N=N/N.[H]/N=N/N=N/N
InChIInChI=1S/C28H29FN4O2.C21H23FN4O2.CH4O.H4N6.H3N5/c1-19(34)28(14-15-33(18-28)17-20-6-4-3-5-7-20)27(35)30-23-12-13-25-24(16-23)26(31-32(25)2)21-8-10-22(29)11-9-21;1-13(27)21(9-10-23-12-21)20(28)24-16-7-8-18-17(11-16)19(25-26(18)2)14-3-5-15(22)6-4-14;1-2;1-3-5-6-4-2;1-3-5-4-2/h3-13,16,19,34H,14-15,17-18H2,1-2H3,(H,30,35);3-8,11,13,23,27H,9-10,12H2,1-2H3,(H,24,28);2H,1H3;(H2,1,4,5)(H2,2,3,6);(H3,1,2,5)
InChIKeyBUTARPUQOOCWIW-UHFFFAOYSA-N
MW1048.18 g/mol
LogP6.69
Rot. Bonds12

About CID 157468460

CID 157468460 (PubChem CID 157468460) has the molecular formula C50H63F2N19O5 and a molecular weight of 1048.18 g/mol.

Molecular Properties

Compound NameCID 157468460
PubChem CID157468460
Molecular FormulaC50H63F2N19O5
Molecular Weight1048.18 g/mol
Exact Mass1047.52
IUPAC Name—
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCN(Cc2ccccc2)C1.CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCNC1.CO.N/N=N/N=N/N.[H]/N=N/N=N/N
InChIInChI=1S/C28H29FN4O2.C21H23FN4O2.CH4O.H4N6.H3N5/c1-19(34)28(14-15-33(18-28)17-20-6-4-3-5-7-20)27(35)30-23-12-13-25-24(16-23)26(31-32(25)2)21-8-10-22(29)11-9-21;1-13(27)21(9-10-23-12-21)20(28)24-16-7-8-18-17(11-16)19(25-26(18)2)14-3-5-15(22)6-4-14;1-2;1-3-5-6-4-2;1-3-5-4-2/h3-13,16,19,34H,14-15,17-18H2,1-2H3,(H,30,35);3-8,11,13,23,27H,9-10,12H2,1-2H3,(H,24,28);2H,1H3;(H2,1,4,5)(H2,2,3,6);(H3,1,2,5)
InChIKeyBUTARPUQOOCWIW-UHFFFAOYSA-N
XLogP6.69
TPSA358.23 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001048.18
LogP ≤ 56.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157468460?
The IUPAC name of CID 157468460 (CID 157468460) is not available.
What is the SMILES notation for CID 157468460?
The canonical SMILES for CID 157468460 is CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCN(Cc2ccccc2)C1.CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCNC1.CO.N/N=N/N=N/N.[H]/N=N/N=N/N.
What is the InChIKey of CID 157468460?
The InChIKey is BUTARPUQOOCWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2.C21H23FN4O2.CH4O.H4N6.H3N5/c1-19(34)28(14-15-33(18-28)17-20-6-4-3-5-7-20)27(35)30-23-12-13-25-24(16-23)26(31-32(25)2)21-8-10-22(29)11-9-21;1-13(27)21(9-10-23-12-21)20(28)24-16-7-8-18-17(11-16)19(25-26(18)2)14-3-5-15(22)6-4-14;1-2;1-3-5-6-4-2;1-3-5-4-2/h3-13,16,19,34H,14-15,17-18H2,1-2H3,(H,30,35);3-8,11,13,23,27H,9-10,12H2,1-2H3,(H,24,28);2H,1H3;(H2,1,4,5)(H2,2,3,6);(H3,1,2,5).
What are the key properties of CID 157468460?
CID 157468460 has a molecular weight of 1048.18 g/mol, XLogP of 6.69, 12 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157468460 is sourced from PubChem (CID 157468460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).