(2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine

C16H18F6N6O — CID 166132291

IUPAC(2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine
SMILESC[C@H](N)COCc1nn2c(c1C(F)(F)F)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C16H18F6N6O/c1-9(23)7-29-8-11-13(16(20,21)22)12-6-27(2-3-28(12)26-11)14-24-4-10(5-25-14)15(17,18)19/h4-5,9H,2-3,6-8,23H2,1H3/t9-/m0/s1
InChIKeyCHHOODTZYXTNMP-VIFPVBQESA-N
MW424.35 g/mol
LogP2.59
Rot. Bonds5

About (2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine

(2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine (PubChem CID 166132291) has the molecular formula C16H18F6N6O and a molecular weight of 424.35 g/mol. Its IUPAC name is (2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine
PubChem CID166132291
Molecular FormulaC16H18F6N6O
Molecular Weight424.35 g/mol
Exact Mass424.14
IUPAC Name(2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine
SMILESC[C@H](N)COCc1nn2c(c1C(F)(F)F)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C16H18F6N6O/c1-9(23)7-29-8-11-13(16(20,21)22)12-6-27(2-3-28(12)26-11)14-24-4-10(5-25-14)15(17,18)19/h4-5,9H,2-3,6-8,23H2,1H3/t9-/m0/s1
InChIKeyCHHOODTZYXTNMP-VIFPVBQESA-N
XLogP2.59
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine?
The IUPAC name of (2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine (CID 166132291) is (2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine.
What is the SMILES notation for (2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine?
The canonical SMILES for (2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine is C[C@H](N)COCc1nn2c(c1C(F)(F)F)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of (2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine?
The InChIKey is CHHOODTZYXTNMP-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18F6N6O/c1-9(23)7-29-8-11-13(16(20,21)22)12-6-27(2-3-28(12)26-11)14-24-4-10(5-25-14)15(17,18)19/h4-5,9H,2-3,6-8,23H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine?
(2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine has a molecular weight of 424.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-amine is sourced from PubChem (CID 166132291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).