5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C25H21BrF6N6O2S — CID 21066075

IUPAC5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C25H21BrF6N6O2S/c26-20-14-35-38-22(34-13-15-2-1-5-33-12-15)11-21(36-23(20)38)16-3-6-37(7-4-16)41(39,40)19-9-17(24(27,28)29)8-18(10-19)25(30,31)32/h1-2,5,8-12,14,16,34H,3-4,6-7,13H2
InChIKeyWEDDVXOMPQDYBQ-UHFFFAOYSA-N
MW663.44 g/mol
LogP6.10
Rot. Bonds6

About 5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066075) has the molecular formula C25H21BrF6N6O2S and a molecular weight of 663.44 g/mol. Its IUPAC name is 5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066075
Molecular FormulaC25H21BrF6N6O2S
Molecular Weight663.44 g/mol
Exact Mass662.05
IUPAC Name5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C25H21BrF6N6O2S/c26-20-14-35-38-22(34-13-15-2-1-5-33-12-15)11-21(36-23(20)38)16-3-6-37(7-4-16)41(39,40)19-9-17(24(27,28)29)8-18(10-19)25(30,31)32/h1-2,5,8-12,14,16,34H,3-4,6-7,13H2
InChIKeyWEDDVXOMPQDYBQ-UHFFFAOYSA-N
XLogP6.10
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.44
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066075) is 5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WEDDVXOMPQDYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrF6N6O2S/c26-20-14-35-38-22(34-13-15-2-1-5-33-12-15)11-21(36-23(20)38)16-3-6-37(7-4-16)41(39,40)19-9-17(24(27,28)29)8-18(10-19)25(30,31)32/h1-2,5,8-12,14,16,34H,3-4,6-7,13H2.
What are the key properties of 5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 663.44 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).