6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide

C13H10BrF2N5O — CID 172615541

IUPAC6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCc1nn2c(C(=O)NC3CC(F)(F)C3)c(Br)cnc2c1C#N
InChIInChI=1S/C13H10BrF2N5O/c1-6-8(4-17)11-18-5-9(14)10(21(11)20-6)12(22)19-7-2-13(15,16)3-7/h5,7H,2-3H2,1H3,(H,19,22)
InChIKeyOCKAPHXTHIWATQ-UHFFFAOYSA-N
MW370.16 g/mol
LogP2.20
Rot. Bonds2

About 6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide

6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 172615541) has the molecular formula C13H10BrF2N5O and a molecular weight of 370.16 g/mol. Its IUPAC name is 6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID172615541
Molecular FormulaC13H10BrF2N5O
Molecular Weight370.16 g/mol
Exact Mass369.00
IUPAC Name6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCc1nn2c(C(=O)NC3CC(F)(F)C3)c(Br)cnc2c1C#N
InChIInChI=1S/C13H10BrF2N5O/c1-6-8(4-17)11-18-5-9(14)10(21(11)20-6)12(22)19-7-2-13(15,16)3-7/h5,7H,2-3H2,1H3,(H,19,22)
InChIKeyOCKAPHXTHIWATQ-UHFFFAOYSA-N
XLogP2.20
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 172615541) is 6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide is Cc1nn2c(C(=O)NC3CC(F)(F)C3)c(Br)cnc2c1C#N.
What is the InChIKey of 6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is OCKAPHXTHIWATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2N5O/c1-6-8(4-17)11-18-5-9(14)10(21(11)20-6)12(22)19-7-2-13(15,16)3-7/h5,7H,2-3H2,1H3,(H,19,22).
What are the key properties of 6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 370.16 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 172615541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).