CID 171558765

C29H39F2N5O3 — CID 171558765

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
InChIInChI=1S/C29H39F2N5O3/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)/t21-,22+,26+,27-/m0/s1
InChIKeyKTQNHWLEFFWXHJ-BKNUMKMGSA-N
MW543.66 g/mol
LogP5.83
Rot. Bonds12

About CID 171558765

CID 171558765 (PubChem CID 171558765) has the molecular formula C29H39F2N5O3 and a molecular weight of 543.66 g/mol.

Molecular Properties

Compound NameCID 171558765
PubChem CID171558765
Molecular FormulaC29H39F2N5O3
Molecular Weight543.66 g/mol
Exact Mass543.30
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
InChIInChI=1S/C29H39F2N5O3/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)/t21-,22+,26+,27-/m0/s1
InChIKeyKTQNHWLEFFWXHJ-BKNUMKMGSA-N
XLogP5.83
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 171558765?
The IUPAC name of CID 171558765 (CID 171558765) is not available.
What is the SMILES notation for CID 171558765?
The canonical SMILES for CID 171558765 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.
What is the InChIKey of CID 171558765?
The InChIKey is KTQNHWLEFFWXHJ-BKNUMKMGSA-N. The full InChI is InChI=1S/C29H39F2N5O3/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)/t21-,22+,26+,27-/m0/s1.
What are the key properties of CID 171558765?
CID 171558765 has a molecular weight of 543.66 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171558765 is sourced from PubChem (CID 171558765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).