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

C22H17F3N6O — CID 46221506

IUPAC4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4ccccc43)nc(N)c21
InChIInChI=1S/C22H17F3N6O/c1-22(2)16-18(26)27-21(29-19(16)28-20(22)32)31-15-6-4-3-5-10(15)14(30-31)9-11-12(23)7-8-13(24)17(11)25/h3-8H,9H2,1-2H3,(H3,26,27,28,29,32)
InChIKeyNXIBFDKAAHJUKJ-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.64
Rot. Bonds3

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

4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 46221506) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID46221506
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4ccccc43)nc(N)c21
InChIInChI=1S/C22H17F3N6O/c1-22(2)16-18(26)27-21(29-19(16)28-20(22)32)31-15-6-4-3-5-10(15)14(30-31)9-11-12(23)7-8-13(24)17(11)25/h3-8H,9H2,1-2H3,(H3,26,27,28,29,32)
InChIKeyNXIBFDKAAHJUKJ-UHFFFAOYSA-N
XLogP3.64
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(5,7-diphenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide
CID 1874058
N-(4-Fluorophenyl)-3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamide
CID 16012486
3-{1-Tert-butyl-3,4,6-trimethyl-1H-pyrazolo[3,4-B]pyridin-5-YL}-N-(4-fluorophenyl)propanamide
CID 16012611
4-Amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)-1H-indazol-1-YL]-5,5-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-D]pyrimidin-6-one
CID 46221901
3-{1-[(2,5-difluorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53466725
3-{1-[(3-fluorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53466952
N-[3-(4-fluoro-3-methylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-3,3-dimethylbutanamide
CID 68752933
3-[1-(2,3-Difluoro-4-methylbenzyl)-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 117799224
US10030027, Example 211A
CID 129242612
US10030027, Example 76B
CID 129242668
US10030027, Example 59B
CID 129242679
US10030027, Example 61A
CID 129242709

Frequently Asked Questions

What is the IUPAC name of 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 46221506) is 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4ccccc43)nc(N)c21.
What is the InChIKey of 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NXIBFDKAAHJUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O/c1-22(2)16-18(26)27-21(29-19(16)28-20(22)32)31-15-6-4-3-5-10(15)14(30-31)9-11-12(23)7-8-13(24)17(11)25/h3-8H,9H2,1-2H3,(H3,26,27,28,29,32).
What are the key properties of 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 438.41 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 46221506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).