(2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine

C23H27F2N9O — CID 170733172

IUPAC(2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine
SMILESC[C@H]1CN(c2ccn3ncc(-c4cn(-c5cn(C6CCCCC6)nc5C(F)F)nn4)c3n2)CCO1
InChIInChI=1S/C23H27F2N9O/c1-15-12-31(9-10-35-15)20-7-8-32-23(27-20)17(11-26-32)18-13-34(30-28-18)19-14-33(29-21(19)22(24)25)16-5-3-2-4-6-16/h7-8,11,13-16,22H,2-6,9-10,12H2,1H3/t15-/m0/s1
InChIKeyINBAQAMLGYONBY-HNNXBMFYSA-N
MW483.53 g/mol
LogP3.84
Rot. Bonds5

About (2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine

(2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine (PubChem CID 170733172) has the molecular formula C23H27F2N9O and a molecular weight of 483.53 g/mol. Its IUPAC name is (2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine
PubChem CID170733172
Molecular FormulaC23H27F2N9O
Molecular Weight483.53 g/mol
Exact Mass483.23
IUPAC Name(2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine
SMILESC[C@H]1CN(c2ccn3ncc(-c4cn(-c5cn(C6CCCCC6)nc5C(F)F)nn4)c3n2)CCO1
InChIInChI=1S/C23H27F2N9O/c1-15-12-31(9-10-35-15)20-7-8-32-23(27-20)17(11-26-32)18-13-34(30-28-18)19-14-33(29-21(19)22(24)25)16-5-3-2-4-6-16/h7-8,11,13-16,22H,2-6,9-10,12H2,1H3/t15-/m0/s1
InChIKeyINBAQAMLGYONBY-HNNXBMFYSA-N
XLogP3.84
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine?
The IUPAC name of (2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine (CID 170733172) is (2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine.
What is the SMILES notation for (2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine?
The canonical SMILES for (2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine is C[C@H]1CN(c2ccn3ncc(-c4cn(-c5cn(C6CCCCC6)nc5C(F)F)nn4)c3n2)CCO1.
What is the InChIKey of (2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine?
The InChIKey is INBAQAMLGYONBY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27F2N9O/c1-15-12-31(9-10-35-15)20-7-8-32-23(27-20)17(11-26-32)18-13-34(30-28-18)19-14-33(29-21(19)22(24)25)16-5-3-2-4-6-16/h7-8,11,13-16,22H,2-6,9-10,12H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine?
(2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine has a molecular weight of 483.53 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-[1-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]triazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylmorpholine is sourced from PubChem (CID 170733172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).