CID 123956494

C25H29FN6O2 — CID 123956494

IUPAC—
SMILESCOC1C(C)CC2(Cc3ccc(C#N)cc3C23N=C(N)N(CC2=NCC(F)=CN2)C3=O)CC1C
InChIInChI=1S/C25H29FN6O2/c1-14-7-24(8-15(2)21(14)34-3)9-17-5-4-16(10-27)6-19(17)25(24)22(33)32(23(28)31-25)13-20-29-11-18(26)12-30-20/h4-6,11,14-15,21H,7-9,12-13H2,1-3H3,(H2,28,31)(H,29,30)
InChIKeyWZJSHOSCTCEEKV-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.35
Rot. Bonds3

About CID 123956494

CID 123956494 (PubChem CID 123956494) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol.

Molecular Properties

Compound NameCID 123956494
PubChem CID123956494
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name—
SMILESCOC1C(C)CC2(Cc3ccc(C#N)cc3C23N=C(N)N(CC2=NCC(F)=CN2)C3=O)CC1C
InChIInChI=1S/C25H29FN6O2/c1-14-7-24(8-15(2)21(14)34-3)9-17-5-4-16(10-27)6-19(17)25(24)22(33)32(23(28)31-25)13-20-29-11-18(26)12-30-20/h4-6,11,14-15,21H,7-9,12-13H2,1-3H3,(H2,28,31)(H,29,30)
InChIKeyWZJSHOSCTCEEKV-UHFFFAOYSA-N
XLogP2.35
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 123956494?
The IUPAC name of CID 123956494 (CID 123956494) is not available.
What is the SMILES notation for CID 123956494?
The canonical SMILES for CID 123956494 is COC1C(C)CC2(Cc3ccc(C#N)cc3C23N=C(N)N(CC2=NCC(F)=CN2)C3=O)CC1C.
What is the InChIKey of CID 123956494?
The InChIKey is WZJSHOSCTCEEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-14-7-24(8-15(2)21(14)34-3)9-17-5-4-16(10-27)6-19(17)25(24)22(33)32(23(28)31-25)13-20-29-11-18(26)12-30-20/h4-6,11,14-15,21H,7-9,12-13H2,1-3H3,(H2,28,31)(H,29,30).
What are the key properties of CID 123956494?
CID 123956494 has a molecular weight of 464.55 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123956494 is sourced from PubChem (CID 123956494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).