(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine

C25H28F3N7OS — CID 163676279

IUPAC(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine
SMILESCc1nn(C2CCNCC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc2c(-c3cccs3)cnn12
InChIInChI=1S/C25H28F3N7OS/c1-15-14-36-10-9-33(15)21-12-19(35-24(31-21)18(13-30-35)20-4-3-11-37-20)22-16(2)32-34(23(22)25(26,27)28)17-5-7-29-8-6-17/h3-4,11-13,15,17,29H,5-10,14H2,1-2H3/t15-/m1/s1
InChIKeyJGYYDPQDNXJTDH-OAHLLOKOSA-N
MW531.61 g/mol
LogP4.80
Rot. Bonds4

About (3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine

(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine (PubChem CID 163676279) has the molecular formula C25H28F3N7OS and a molecular weight of 531.61 g/mol. Its IUPAC name is (3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine
PubChem CID163676279
Molecular FormulaC25H28F3N7OS
Molecular Weight531.61 g/mol
Exact Mass531.20
IUPAC Name(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine
SMILESCc1nn(C2CCNCC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc2c(-c3cccs3)cnn12
InChIInChI=1S/C25H28F3N7OS/c1-15-14-36-10-9-33(15)21-12-19(35-24(31-21)18(13-30-35)20-4-3-11-37-20)22-16(2)32-34(23(22)25(26,27)28)17-5-7-29-8-6-17/h3-4,11-13,15,17,29H,5-10,14H2,1-2H3/t15-/m1/s1
InChIKeyJGYYDPQDNXJTDH-OAHLLOKOSA-N
XLogP4.80
TPSA72.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine (CID 163676279) is (3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine is Cc1nn(C2CCNCC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc2c(-c3cccs3)cnn12.
What is the InChIKey of (3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine?
The InChIKey is JGYYDPQDNXJTDH-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28F3N7OS/c1-15-14-36-10-9-33(15)21-12-19(35-24(31-21)18(13-30-35)20-4-3-11-37-20)22-16(2)32-34(23(22)25(26,27)28)17-5-7-29-8-6-17/h3-4,11-13,15,17,29H,5-10,14H2,1-2H3/t15-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine?
(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine has a molecular weight of 531.61 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine is sourced from PubChem (CID 163676279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).