(3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine

C18H18F3N5O — CID 66598093

IUPAC(3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine
SMILESN[C@H]1CCCN(c2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)C1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)27-14-5-1-3-12(9-14)15-10-23-26-8-6-16(24-17(15)26)25-7-2-4-13(22)11-25/h1,3,5-6,8-10,13H,2,4,7,11,22H2/t13-/m0/s1
InChIKeyPHNMDUIFDUSSMV-ZDUSSCGKSA-N
MW377.37 g/mol
LogP3.22
Rot. Bonds3

About (3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine

(3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine (PubChem CID 66598093) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is (3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine
PubChem CID66598093
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name(3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine
SMILESN[C@H]1CCCN(c2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)C1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)27-14-5-1-3-12(9-14)15-10-23-26-8-6-16(24-17(15)26)25-7-2-4-13(22)11-25/h1,3,5-6,8-10,13H,2,4,7,11,22H2/t13-/m0/s1
InChIKeyPHNMDUIFDUSSMV-ZDUSSCGKSA-N
XLogP3.22
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine?
The IUPAC name of (3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine (CID 66598093) is (3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine is N[C@H]1CCCN(c2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)C1.
What is the InChIKey of (3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine?
The InChIKey is PHNMDUIFDUSSMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-18(20,21)27-14-5-1-3-12(9-14)15-10-23-26-8-6-16(24-17(15)26)25-7-2-4-13(22)11-25/h1,3,5-6,8-10,13H,2,4,7,11,22H2/t13-/m0/s1.
What are the key properties of (3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine?
(3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine has a molecular weight of 377.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine is sourced from PubChem (CID 66598093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).