5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H22F4N4O4 — CID 121361705

IUPAC5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)C(C)(C)O)c2nc(C3CC3)cc(=O)n21
InChIInChI=1S/C22H22F4N4O4/c1-21(2,33)18(12-6-7-16(14(23)8-12)34-22(24,25)26)28-20(32)13-10-29(3)30-17(31)9-15(11-4-5-11)27-19(13)30/h6-11,18,33H,4-5H2,1-3H3,(H,28,32)/t18-/m0/s1
InChIKeyQJZDOPOUNOUQLB-SFHVURJKSA-N
MW482.43 g/mol
LogP3.19
Rot. Bonds6

About 5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide

5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121361705) has the molecular formula C22H22F4N4O4 and a molecular weight of 482.43 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121361705
Molecular FormulaC22H22F4N4O4
Molecular Weight482.43 g/mol
Exact Mass482.16
IUPAC Name5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)C(C)(C)O)c2nc(C3CC3)cc(=O)n21
InChIInChI=1S/C22H22F4N4O4/c1-21(2,33)18(12-6-7-16(14(23)8-12)34-22(24,25)26)28-20(32)13-10-29(3)30-17(31)9-15(11-4-5-11)27-19(13)30/h6-11,18,33H,4-5H2,1-3H3,(H,28,32)/t18-/m0/s1
InChIKeyQJZDOPOUNOUQLB-SFHVURJKSA-N
XLogP3.19
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121361705) is 5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)C(C)(C)O)c2nc(C3CC3)cc(=O)n21.
What is the InChIKey of 5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QJZDOPOUNOUQLB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22F4N4O4/c1-21(2,33)18(12-6-7-16(14(23)8-12)34-22(24,25)26)28-20(32)13-10-29(3)30-17(31)9-15(11-4-5-11)27-19(13)30/h6-11,18,33H,4-5H2,1-3H3,(H,28,32)/t18-/m0/s1.
What are the key properties of 5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 482.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-1-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121361705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).