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CDRPRWVPSOLBJF-UHFFFAOYSA-N

C24H19F5N8O2 — CID 118233342

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-(1-methylimidazol-2-yl)propan-2-ol
SMILESCn1ccnc1C(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F
InChIInChI=1S/C24H19F5N8O2/c1-36-8-7-30-22(36)23(38,24(27,28)29)13-32-20-16(26)11-31-21(33-20)18-10-19(17-6-9-39-35-17)37(34-18)12-14-4-2-3-5-15(14)25/h2-11,38H,12-13H2,1H3,(H,31,32,33)
InChIKeyCDRPRWVPSOLBJF-UHFFFAOYSA-N
MW546.46 g/mol
LogP3.92
Rot. Bonds8

About CDRPRWVPSOLBJF-UHFFFAOYSA-N

CDRPRWVPSOLBJF-UHFFFAOYSA-N (PubChem CID 118233342) has the molecular formula C24H19F5N8O2 and a molecular weight of 546.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-(1-methylimidazol-2-yl)propan-2-ol.

Molecular Properties

Compound NameCDRPRWVPSOLBJF-UHFFFAOYSA-N
PubChem CID118233342
Molecular FormulaC24H19F5N8O2
Molecular Weight546.46 g/mol
Exact Mass546.16
IUPAC Name1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-(1-methylimidazol-2-yl)propan-2-ol
SMILESCn1ccnc1C(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F
InChIInChI=1S/C24H19F5N8O2/c1-36-8-7-30-22(36)23(38,24(27,28)29)13-32-20-16(26)11-31-21(33-20)18-10-19(17-6-9-39-35-17)37(34-18)12-14-4-2-3-5-15(14)25/h2-11,38H,12-13H2,1H3,(H,31,32,33)
InChIKeyCDRPRWVPSOLBJF-UHFFFAOYSA-N
XLogP3.92
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of CDRPRWVPSOLBJF-UHFFFAOYSA-N?
The IUPAC name of CDRPRWVPSOLBJF-UHFFFAOYSA-N (CID 118233342) is 1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-(1-methylimidazol-2-yl)propan-2-ol.
What is the SMILES notation for CDRPRWVPSOLBJF-UHFFFAOYSA-N?
The canonical SMILES for CDRPRWVPSOLBJF-UHFFFAOYSA-N is Cn1ccnc1C(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F.
What is the InChIKey of CDRPRWVPSOLBJF-UHFFFAOYSA-N?
The InChIKey is CDRPRWVPSOLBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N8O2/c1-36-8-7-30-22(36)23(38,24(27,28)29)13-32-20-16(26)11-31-21(33-20)18-10-19(17-6-9-39-35-17)37(34-18)12-14-4-2-3-5-15(14)25/h2-11,38H,12-13H2,1H3,(H,31,32,33).
What are the key properties of CDRPRWVPSOLBJF-UHFFFAOYSA-N?
CDRPRWVPSOLBJF-UHFFFAOYSA-N has a molecular weight of 546.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CDRPRWVPSOLBJF-UHFFFAOYSA-N is sourced from PubChem (CID 118233342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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