8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione

C33H25F6N7O2 — CID 11996594

IUPAC8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4nc(-c5ccc(C(F)(F)F)cc5)cc4-c4ccc(C(F)(F)F)cc4)nc3)nc21
InChIInChI=1S/C33H25F6N7O2/c1-2-15-44-29-27(30(47)45(31(44)48)23-12-13-23)41-28(42-29)20-7-14-26(40-17-20)46-25(19-5-10-22(11-6-19)33(37,38)39)16-24(43-46)18-3-8-21(9-4-18)32(34,35)36/h3-11,14,16-17,23H,2,12-13,15H2,1H3,(H,41,42)
InChIKeyIAVDCIAOZLSPMW-UHFFFAOYSA-N
MW665.60 g/mol
LogP7.25
Rot. Bonds7

About 8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione

8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione (PubChem CID 11996594) has the molecular formula C33H25F6N7O2 and a molecular weight of 665.60 g/mol. Its IUPAC name is 8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione
PubChem CID11996594
Molecular FormulaC33H25F6N7O2
Molecular Weight665.60 g/mol
Exact Mass665.20
IUPAC Name8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4nc(-c5ccc(C(F)(F)F)cc5)cc4-c4ccc(C(F)(F)F)cc4)nc3)nc21
InChIInChI=1S/C33H25F6N7O2/c1-2-15-44-29-27(30(47)45(31(44)48)23-12-13-23)41-28(42-29)20-7-14-26(40-17-20)46-25(19-5-10-22(11-6-19)33(37,38)39)16-24(43-46)18-3-8-21(9-4-18)32(34,35)36/h3-11,14,16-17,23H,2,12-13,15H2,1H3,(H,41,42)
InChIKeyIAVDCIAOZLSPMW-UHFFFAOYSA-N
XLogP7.25
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.60
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione (CID 11996594) is 8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4nc(-c5ccc(C(F)(F)F)cc5)cc4-c4ccc(C(F)(F)F)cc4)nc3)nc21.
What is the InChIKey of 8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione?
The InChIKey is IAVDCIAOZLSPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F6N7O2/c1-2-15-44-29-27(30(47)45(31(44)48)23-12-13-23)41-28(42-29)20-7-14-26(40-17-20)46-25(19-5-10-22(11-6-19)33(37,38)39)16-24(43-46)18-3-8-21(9-4-18)32(34,35)36/h3-11,14,16-17,23H,2,12-13,15H2,1H3,(H,41,42).
What are the key properties of 8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione?
8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione has a molecular weight of 665.60 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[3,5-bis[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 11996594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).