2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C21H20Cl2FN7O — CID 146307639

IUPAC2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1c(N2[C@H]3CC[C@@H]2[C@H](N)C3)nc2[nH]cc(-c3ccc4nn(CF)c(Cl)c4c3Cl)c2c1=O
InChIInChI=1S/C21H20Cl2FN7O/c1-29-20(32)15-11(10-3-4-13-16(17(10)22)18(23)30(8-24)28-13)7-26-19(15)27-21(29)31-9-2-5-14(31)12(25)6-9/h3-4,7,9,12,14,26H,2,5-6,8,25H2,1H3/t9-,12+,14+/m0/s1
InChIKeyHWYGTIXOYVKKBC-MRCXROJRSA-N
MW476.34 g/mol
LogP3.58
Rot. Bonds3

About 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307639) has the molecular formula C21H20Cl2FN7O and a molecular weight of 476.34 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146307639
Molecular FormulaC21H20Cl2FN7O
Molecular Weight476.34 g/mol
Exact Mass475.11
IUPAC Name2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1c(N2[C@H]3CC[C@@H]2[C@H](N)C3)nc2[nH]cc(-c3ccc4nn(CF)c(Cl)c4c3Cl)c2c1=O
InChIInChI=1S/C21H20Cl2FN7O/c1-29-20(32)15-11(10-3-4-13-16(17(10)22)18(23)30(8-24)28-13)7-26-19(15)27-21(29)31-9-2-5-14(31)12(25)6-9/h3-4,7,9,12,14,26H,2,5-6,8,25H2,1H3/t9-,12+,14+/m0/s1
InChIKeyHWYGTIXOYVKKBC-MRCXROJRSA-N
XLogP3.58
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307639) is 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cn1c(N2[C@H]3CC[C@@H]2[C@H](N)C3)nc2[nH]cc(-c3ccc4nn(CF)c(Cl)c4c3Cl)c2c1=O.
What is the InChIKey of 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is HWYGTIXOYVKKBC-MRCXROJRSA-N. The full InChI is InChI=1S/C21H20Cl2FN7O/c1-29-20(32)15-11(10-3-4-13-16(17(10)22)18(23)30(8-24)28-13)7-26-19(15)27-21(29)31-9-2-5-14(31)12(25)6-9/h3-4,7,9,12,14,26H,2,5-6,8,25H2,1H3/t9-,12+,14+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 476.34 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).