CID 178155764

C31H35F3N5O2 — CID 178155764

IUPAC—
SMILESCOCC1CC([C@@H]([C]2C=CN=N2)c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)C1
InChIInChI=1S/C31H35F3N5O2/c1-20-5-4-10-37(15-20)16-22-13-26(31(32,33)34)28-18-38(30(40)39(28)17-22)25-7-3-6-23(14-25)29(27-8-9-35-36-27)24-11-21(12-24)19-41-2/h3,6-9,13-14,17-18,20-21,24,29H,4-5,10-12,15-16,19H2,1-2H3/t20-,21?,24?,29-/m0/s1
InChIKeyQBLKMNHZLWHPAH-QSAOUZBWSA-N
MW566.65 g/mol
LogP6.61
Rot. Bonds8

About CID 178155764

CID 178155764 (PubChem CID 178155764) has the molecular formula C31H35F3N5O2 and a molecular weight of 566.65 g/mol.

Molecular Properties

Compound NameCID 178155764
PubChem CID178155764
Molecular FormulaC31H35F3N5O2
Molecular Weight566.65 g/mol
Exact Mass566.27
IUPAC Name—
SMILESCOCC1CC([C@@H]([C]2C=CN=N2)c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)C1
InChIInChI=1S/C31H35F3N5O2/c1-20-5-4-10-37(15-20)16-22-13-26(31(32,33)34)28-18-38(30(40)39(28)17-22)25-7-3-6-23(14-25)29(27-8-9-35-36-27)24-11-21(12-24)19-41-2/h3,6-9,13-14,17-18,20-21,24,29H,4-5,10-12,15-16,19H2,1-2H3/t20-,21?,24?,29-/m0/s1
InChIKeyQBLKMNHZLWHPAH-QSAOUZBWSA-N
XLogP6.61
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 178155764?
The IUPAC name of CID 178155764 (CID 178155764) is not available.
What is the SMILES notation for CID 178155764?
The canonical SMILES for CID 178155764 is COCC1CC([C@@H]([C]2C=CN=N2)c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)C1.
What is the InChIKey of CID 178155764?
The InChIKey is QBLKMNHZLWHPAH-QSAOUZBWSA-N. The full InChI is InChI=1S/C31H35F3N5O2/c1-20-5-4-10-37(15-20)16-22-13-26(31(32,33)34)28-18-38(30(40)39(28)17-22)25-7-3-6-23(14-25)29(27-8-9-35-36-27)24-11-21(12-24)19-41-2/h3,6-9,13-14,17-18,20-21,24,29H,4-5,10-12,15-16,19H2,1-2H3/t20-,21?,24?,29-/m0/s1.
What are the key properties of CID 178155764?
CID 178155764 has a molecular weight of 566.65 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178155764 is sourced from PubChem (CID 178155764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).