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

C24H28F3N9O — CID 163549792

IUPAC(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine
SMILESCc1nn(C2CCNCC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)cnn12
InChIInChI=1S/C24H28F3N9O/c1-14-13-37-10-9-34(14)20-11-19(36-23(31-20)17(12-30-36)18-5-8-29-32-18)21-15(2)33-35(22(21)24(25,26)27)16-3-6-28-7-4-16/h5,8,11-12,14,16,28H,3-4,6-7,9-10,13H2,1-2H3,(H,29,32)/t14-/m1/s1
InChIKeyFICMTKLGLAPMRM-CQSZACIVSA-N
MW515.54 g/mol
LogP3.46
Rot. Bonds4

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

(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine (PubChem CID 163549792) has the molecular formula C24H28F3N9O and a molecular weight of 515.54 g/mol. Its IUPAC name is (3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[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-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine
PubChem CID163549792
Molecular FormulaC24H28F3N9O
Molecular Weight515.54 g/mol
Exact Mass515.24
IUPAC Name(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine
SMILESCc1nn(C2CCNCC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)cnn12
InChIInChI=1S/C24H28F3N9O/c1-14-13-37-10-9-34(14)20-11-19(36-23(31-20)17(12-30-36)18-5-8-29-32-18)21-15(2)33-35(22(21)24(25,26)27)16-3-6-28-7-4-16/h5,8,11-12,14,16,28H,3-4,6-7,9-10,13H2,1-2H3,(H,29,32)/t14-/m1/s1
InChIKeyFICMTKLGLAPMRM-CQSZACIVSA-N
XLogP3.46
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
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-(1H-pyrazol-5-yl)pyrazolo[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-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine (CID 163549792) is (3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[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-(1H-pyrazol-5-yl)pyrazolo[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-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine is Cc1nn(C2CCNCC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)cnn12.
What is the InChIKey of (3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine?
The InChIKey is FICMTKLGLAPMRM-CQSZACIVSA-N. The full InChI is InChI=1S/C24H28F3N9O/c1-14-13-37-10-9-34(14)20-11-19(36-23(31-20)17(12-30-36)18-5-8-29-32-18)21-15(2)33-35(22(21)24(25,26)27)16-3-6-28-7-4-16/h5,8,11-12,14,16,28H,3-4,6-7,9-10,13H2,1-2H3,(H,29,32)/t14-/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-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine?
(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine has a molecular weight of 515.54 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 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-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine is sourced from PubChem (CID 163549792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).