(2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol

C18H18F3N5O2 — CID 152732844

IUPAC(2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILES[2H]C([2H])([2H])n1nccc1-c1nc(-c2cc([C@](O)(CO)C(F)(F)F)ccc2C)cnc1N
InChIInChI=1S/C18H18F3N5O2/c1-10-3-4-11(17(28,9-27)18(19,20)21)7-12(10)13-8-23-16(22)15(25-13)14-5-6-24-26(14)2/h3-8,27-28H,9H2,1-2H3,(H2,22,23)/t17-/m1/s1/i2D3
InChIKeyZXZHCVPLLUPOLK-NVNSKBCASA-N
MW396.39 g/mol
LogP2.18
Rot. Bonds5

About (2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol

(2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 152732844) has the molecular formula C18H18F3N5O2 and a molecular weight of 396.39 g/mol. Its IUPAC name is (2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name(2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
PubChem CID152732844
Molecular FormulaC18H18F3N5O2
Molecular Weight396.39 g/mol
Exact Mass396.16
IUPAC Name(2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILES[2H]C([2H])([2H])n1nccc1-c1nc(-c2cc([C@](O)(CO)C(F)(F)F)ccc2C)cnc1N
InChIInChI=1S/C18H18F3N5O2/c1-10-3-4-11(17(28,9-27)18(19,20)21)7-12(10)13-8-23-16(22)15(25-13)14-5-6-24-26(14)2/h3-8,27-28H,9H2,1-2H3,(H2,22,23)/t17-/m1/s1/i2D3
InChIKeyZXZHCVPLLUPOLK-NVNSKBCASA-N
XLogP2.18
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of (2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (CID 152732844) is (2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for (2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for (2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is [2H]C([2H])([2H])n1nccc1-c1nc(-c2cc([C@](O)(CO)C(F)(F)F)ccc2C)cnc1N.
What is the InChIKey of (2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is ZXZHCVPLLUPOLK-NVNSKBCASA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-10-3-4-11(17(28,9-27)18(19,20)21)7-12(10)13-8-23-16(22)15(25-13)14-5-6-24-26(14)2/h3-8,27-28H,9H2,1-2H3,(H2,22,23)/t17-/m1/s1/i2D3.
What are the key properties of (2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
(2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 396.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[5-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 152732844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).