CID 171558764

C29H41F2N5O3 — CID 171558764

IUPAC—
SMILES[CH]=C([CH2])[C@H]1[C@@H](OC(C)(C)C)[C@@H](COc2cnc(C(=C)CCC)cn2)OC[C@@H]1Nc1cncc(C(F)(F)CC)n1.[H][H]
InChIInChI=1S/C29H39F2N5O3.H2/c1-9-11-19(5)20-12-34-25(15-33-20)38-17-22-27(39-28(6,7)8)26(18(3)4)21(16-37-22)35-24-14-32-13-23(36-24)29(30,31)10-2;/h3,12-15,21-22,26-27H,4-5,9-11,16-17H2,1-2,6-8H3,(H,35,36);1H/t21-,22+,26+,27-;/m0./s1
InChIKeyLZNAWCNFFQBTSY-FUBKJSMVSA-N
MW545.68 g/mol
LogP6.08
Rot. Bonds12

About CID 171558764

CID 171558764 (PubChem CID 171558764) has the molecular formula C29H41F2N5O3 and a molecular weight of 545.68 g/mol.

Molecular Properties

Compound NameCID 171558764
PubChem CID171558764
Molecular FormulaC29H41F2N5O3
Molecular Weight545.68 g/mol
Exact Mass545.32
IUPAC Name—
SMILES[CH]=C([CH2])[C@H]1[C@@H](OC(C)(C)C)[C@@H](COc2cnc(C(=C)CCC)cn2)OC[C@@H]1Nc1cncc(C(F)(F)CC)n1.[H][H]
InChIInChI=1S/C29H39F2N5O3.H2/c1-9-11-19(5)20-12-34-25(15-33-20)38-17-22-27(39-28(6,7)8)26(18(3)4)21(16-37-22)35-24-14-32-13-23(36-24)29(30,31)10-2;/h3,12-15,21-22,26-27H,4-5,9-11,16-17H2,1-2,6-8H3,(H,35,36);1H/t21-,22+,26+,27-;/m0./s1
InChIKeyLZNAWCNFFQBTSY-FUBKJSMVSA-N
XLogP6.08
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 171558764?
The IUPAC name of CID 171558764 (CID 171558764) is not available.
What is the SMILES notation for CID 171558764?
The canonical SMILES for CID 171558764 is [CH]=C([CH2])[C@H]1[C@@H](OC(C)(C)C)[C@@H](COc2cnc(C(=C)CCC)cn2)OC[C@@H]1Nc1cncc(C(F)(F)CC)n1.[H][H].
What is the InChIKey of CID 171558764?
The InChIKey is LZNAWCNFFQBTSY-FUBKJSMVSA-N. The full InChI is InChI=1S/C29H39F2N5O3.H2/c1-9-11-19(5)20-12-34-25(15-33-20)38-17-22-27(39-28(6,7)8)26(18(3)4)21(16-37-22)35-24-14-32-13-23(36-24)29(30,31)10-2;/h3,12-15,21-22,26-27H,4-5,9-11,16-17H2,1-2,6-8H3,(H,35,36);1H/t21-,22+,26+,27-;/m0./s1.
What are the key properties of CID 171558764?
CID 171558764 has a molecular weight of 545.68 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171558764 is sourced from PubChem (CID 171558764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).