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

C19H18ClF3N6O — CID 46223015

IUPAC4-amino-2-[5-chloro-3-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(CCCC(F)(F)F)c4cc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C19H18ClF3N6O/c1-18(2)13-14(24)25-17(27-15(13)26-16(18)30)29-12-6-5-9(20)8-10(12)11(28-29)4-3-7-19(21,22)23/h5-6,8H,3-4,7H2,1-2H3,(H3,24,25,26,27,30)
InChIKeyYOJTXALVEYKHAC-UHFFFAOYSA-N
MW438.84 g/mol
LogP4.17
Rot. Bonds4

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

4-amino-2-[5-chloro-3-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 46223015) has the molecular formula C19H18ClF3N6O and a molecular weight of 438.84 g/mol. Its IUPAC name is 4-amino-2-[5-chloro-3-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[5-chloro-3-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID46223015
Molecular FormulaC19H18ClF3N6O
Molecular Weight438.84 g/mol
Exact Mass438.12
IUPAC Name4-amino-2-[5-chloro-3-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(CCCC(F)(F)F)c4cc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C19H18ClF3N6O/c1-18(2)13-14(24)25-17(27-15(13)26-16(18)30)29-12-6-5-9(20)8-10(12)11(28-29)4-3-7-19(21,22)23/h5-6,8H,3-4,7H2,1-2H3,(H3,24,25,26,27,30)
InChIKeyYOJTXALVEYKHAC-UHFFFAOYSA-N
XLogP4.17
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.17
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-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[5-chloro-3-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 46223015) is 4-amino-2-[5-chloro-3-(4,4,4-trifluorobutyl)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-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[5-chloro-3-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(CCCC(F)(F)F)c4cc(Cl)ccc43)nc(N)c21.
What is the InChIKey of 4-amino-2-[5-chloro-3-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YOJTXALVEYKHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N6O/c1-18(2)13-14(24)25-17(27-15(13)26-16(18)30)29-12-6-5-9(20)8-10(12)11(28-29)4-3-7-19(21,22)23/h5-6,8H,3-4,7H2,1-2H3,(H3,24,25,26,27,30).
What are the key properties of 4-amino-2-[5-chloro-3-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[5-chloro-3-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 438.84 g/mol, XLogP of 4.17, 4 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-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 46223015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).