1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile

C18H18F3N5O3 — CID 153311271

IUPAC1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile
SMILESC[C@H]1CN(C(=O)c2cc(C#N)nn2C2CC2)Cc2onc([C@@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C18H18F3N5O3/c1-9-7-25(16(27)12-5-10(6-22)23-26(12)11-3-4-11)8-13-14(9)15(24-29-13)17(2,28)18(19,20)21/h5,9,11,28H,3-4,7-8H2,1-2H3/t9-,17+/m0/s1
InChIKeyJHDVCYUKJXSYAA-HUTHGQBESA-N
MW409.37 g/mol
LogP2.61
Rot. Bonds3

About 1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile

1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile (PubChem CID 153311271) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile
PubChem CID153311271
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile
SMILESC[C@H]1CN(C(=O)c2cc(C#N)nn2C2CC2)Cc2onc([C@@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C18H18F3N5O3/c1-9-7-25(16(27)12-5-10(6-22)23-26(12)11-3-4-11)8-13-14(9)15(24-29-13)17(2,28)18(19,20)21/h5,9,11,28H,3-4,7-8H2,1-2H3/t9-,17+/m0/s1
InChIKeyJHDVCYUKJXSYAA-HUTHGQBESA-N
XLogP2.61
TPSA108.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile?
The IUPAC name of 1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile (CID 153311271) is 1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile is C[C@H]1CN(C(=O)c2cc(C#N)nn2C2CC2)Cc2onc([C@@](C)(O)C(F)(F)F)c21.
What is the InChIKey of 1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile?
The InChIKey is JHDVCYUKJXSYAA-HUTHGQBESA-N. The full InChI is InChI=1S/C18H18F3N5O3/c1-9-7-25(16(27)12-5-10(6-22)23-26(12)11-3-4-11)8-13-14(9)15(24-29-13)17(2,28)18(19,20)21/h5,9,11,28H,3-4,7-8H2,1-2H3/t9-,17+/m0/s1.
What are the key properties of 1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile?
1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile has a molecular weight of 409.37 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 153311271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).