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IWURPFDWEVICJW-UHFFFAOYSA-N

C25H15F4N7O2 — CID 118394030

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

IUPAC3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylpyrazolo[4,3-c]pyridine-6-carboxamide
SMILESNC(=O)c1cc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2cn1
InChIInChI=1S/C25H15F4N7O2/c26-18-10-17(25(27,28)29)14(22-31-7-4-8-32-22)9-15(18)24(38)34-23-16-12-33-20(21(30)37)11-19(16)35-36(23)13-5-2-1-3-6-13/h1-12H,(H2,30,37)(H,34,38)
InChIKeyIWURPFDWEVICJW-UHFFFAOYSA-N
MW521.43 g/mol
LogP4.39
Rot. Bonds5

About IWURPFDWEVICJW-UHFFFAOYSA-N

IWURPFDWEVICJW-UHFFFAOYSA-N (PubChem CID 118394030) has the molecular formula C25H15F4N7O2 and a molecular weight of 521.43 g/mol. Its IUPAC name is 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylpyrazolo[4,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound NameIWURPFDWEVICJW-UHFFFAOYSA-N
PubChem CID118394030
Molecular FormulaC25H15F4N7O2
Molecular Weight521.43 g/mol
Exact Mass521.12
IUPAC Name3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylpyrazolo[4,3-c]pyridine-6-carboxamide
SMILESNC(=O)c1cc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2cn1
InChIInChI=1S/C25H15F4N7O2/c26-18-10-17(25(27,28)29)14(22-31-7-4-8-32-22)9-15(18)24(38)34-23-16-12-33-20(21(30)37)11-19(16)35-36(23)13-5-2-1-3-6-13/h1-12H,(H2,30,37)(H,34,38)
InChIKeyIWURPFDWEVICJW-UHFFFAOYSA-N
XLogP4.39
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of IWURPFDWEVICJW-UHFFFAOYSA-N?
The IUPAC name of IWURPFDWEVICJW-UHFFFAOYSA-N (CID 118394030) is 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylpyrazolo[4,3-c]pyridine-6-carboxamide.
What is the SMILES notation for IWURPFDWEVICJW-UHFFFAOYSA-N?
The canonical SMILES for IWURPFDWEVICJW-UHFFFAOYSA-N is NC(=O)c1cc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2cn1.
What is the InChIKey of IWURPFDWEVICJW-UHFFFAOYSA-N?
The InChIKey is IWURPFDWEVICJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4N7O2/c26-18-10-17(25(27,28)29)14(22-31-7-4-8-32-22)9-15(18)24(38)34-23-16-12-33-20(21(30)37)11-19(16)35-36(23)13-5-2-1-3-6-13/h1-12H,(H2,30,37)(H,34,38).
What are the key properties of IWURPFDWEVICJW-UHFFFAOYSA-N?
IWURPFDWEVICJW-UHFFFAOYSA-N has a molecular weight of 521.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for IWURPFDWEVICJW-UHFFFAOYSA-N is sourced from PubChem (CID 118394030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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