HZWWFAWDFMURDM-UHFFFAOYSA-N

C27H24F3N5O2 — CID 54576816

IUPAC1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1
InChIInChI=1S/C27H24F3N5O2/c1-32-26(37)23-16-24(35(34-23)22-12-10-21(11-13-22)33-25(36)14-15-31)19-4-2-17(3-5-19)18-6-8-20(9-7-18)27(28,29)30/h2-13,16H,14-15,31H2,1H3,(H,32,37)(H,33,36)
InChIKeyHZWWFAWDFMURDM-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.87
Rot. Bonds7

About HZWWFAWDFMURDM-UHFFFAOYSA-N

HZWWFAWDFMURDM-UHFFFAOYSA-N (PubChem CID 54576816) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameHZWWFAWDFMURDM-UHFFFAOYSA-N
PubChem CID54576816
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Name1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1
InChIInChI=1S/C27H24F3N5O2/c1-32-26(37)23-16-24(35(34-23)22-12-10-21(11-13-22)33-25(36)14-15-31)19-4-2-17(3-5-19)18-6-8-20(9-7-18)27(28,29)30/h2-13,16H,14-15,31H2,1H3,(H,32,37)(H,33,36)
InChIKeyHZWWFAWDFMURDM-UHFFFAOYSA-N
XLogP4.87
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of HZWWFAWDFMURDM-UHFFFAOYSA-N?
The IUPAC name of HZWWFAWDFMURDM-UHFFFAOYSA-N (CID 54576816) is 1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for HZWWFAWDFMURDM-UHFFFAOYSA-N?
The canonical SMILES for HZWWFAWDFMURDM-UHFFFAOYSA-N is CNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1.
What is the InChIKey of HZWWFAWDFMURDM-UHFFFAOYSA-N?
The InChIKey is HZWWFAWDFMURDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-32-26(37)23-16-24(35(34-23)22-12-10-21(11-13-22)33-25(36)14-15-31)19-4-2-17(3-5-19)18-6-8-20(9-7-18)27(28,29)30/h2-13,16H,14-15,31H2,1H3,(H,32,37)(H,33,36).
What are the key properties of HZWWFAWDFMURDM-UHFFFAOYSA-N?
HZWWFAWDFMURDM-UHFFFAOYSA-N has a molecular weight of 507.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for HZWWFAWDFMURDM-UHFFFAOYSA-N is sourced from PubChem (CID 54576816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).