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

C18H16ClF3N6O — CID 46221901

IUPAC4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4cc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C18H16ClF3N6O/c1-17(2)12-13(23)24-16(26-14(12)25-15(17)29)28-11-4-3-8(19)7-9(11)10(27-28)5-6-18(20,21)22/h3-4,7H,5-6H2,1-2H3,(H3,23,24,25,26,29)
InChIKeyRMQPTENEQUQKPM-UHFFFAOYSA-N
MW424.81 g/mol
LogP3.78
Rot. Bonds3

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

4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 46221901) has the molecular formula C18H16ClF3N6O and a molecular weight of 424.81 g/mol. Its IUPAC name is 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-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)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID46221901
Molecular FormulaC18H16ClF3N6O
Molecular Weight424.81 g/mol
Exact Mass424.10
IUPAC Name4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4cc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C18H16ClF3N6O/c1-17(2)12-13(23)24-16(26-14(12)25-15(17)29)28-11-4-3-8(19)7-9(11)10(27-28)5-6-18(20,21)22/h3-4,7H,5-6H2,1-2H3,(H3,23,24,25,26,29)
InChIKeyRMQPTENEQUQKPM-UHFFFAOYSA-N
XLogP3.78
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-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)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 46221901) is 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-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)indazol-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)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4cc(Cl)ccc43)nc(N)c21.
What is the InChIKey of 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is RMQPTENEQUQKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N6O/c1-17(2)12-13(23)24-16(26-14(12)25-15(17)29)28-11-4-3-8(19)7-9(11)10(27-28)5-6-18(20,21)22/h3-4,7H,5-6H2,1-2H3,(H3,23,24,25,26,29).
What are the key properties of 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 424.81 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 46221901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).