4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C17H15ClF3N7O — CID 129040034

IUPAC4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4nc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C17H15ClF3N7O/c1-16(2)10-12(22)24-15(26-13(10)25-14(16)29)28-8-3-4-9(18)23-11(8)7(27-28)5-6-17(19,20)21/h3-4H,5-6H2,1-2H3,(H3,22,24,25,26,29)
InChIKeyKLPNZHPRBVMELW-UHFFFAOYSA-N
MW425.80 g/mol
LogP3.17
Rot. Bonds3

About 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 129040034) has the molecular formula C17H15ClF3N7O and a molecular weight of 425.80 g/mol. Its IUPAC name is 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID129040034
Molecular FormulaC17H15ClF3N7O
Molecular Weight425.80 g/mol
Exact Mass425.10
IUPAC Name4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4nc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C17H15ClF3N7O/c1-16(2)10-12(22)24-15(26-13(10)25-14(16)29)28-8-3-4-9(18)23-11(8)7(27-28)5-6-17(19,20)21/h3-4H,5-6H2,1-2H3,(H3,22,24,25,26,29)
InChIKeyKLPNZHPRBVMELW-UHFFFAOYSA-N
XLogP3.17
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.80
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 129040034) is 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4nc(Cl)ccc43)nc(N)c21.
What is the InChIKey of 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is KLPNZHPRBVMELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N7O/c1-16(2)10-12(22)24-15(26-13(10)25-14(16)29)28-8-3-4-9(18)23-11(8)7(27-28)5-6-17(19,20)21/h3-4H,5-6H2,1-2H3,(H3,22,24,25,26,29).
What are the key properties of 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 425.80 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 129040034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).