2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C22H23ClFN7O — CID 146307611

IUPAC2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@H]6CC[C@@H]5[C@H](F)[C@H](N)C6)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C22H23ClFN7O/c1-29-9-13-15(28-29)5-4-11(18(13)23)12-8-26-20-17(12)21(32)30(2)22(27-20)31-10-3-6-16(31)19(24)14(25)7-10/h4-5,8-10,14,16,19,26H,3,6-7,25H2,1-2H3/t10-,14+,16+,19+/m0/s1
InChIKeyLUGSFXZZFFTFKJ-GPDVZAFTSA-N
MW455.93 g/mol
LogP2.88
Rot. Bonds2

About 2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307611) has the molecular formula C22H23ClFN7O and a molecular weight of 455.93 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146307611
Molecular FormulaC22H23ClFN7O
Molecular Weight455.93 g/mol
Exact Mass455.16
IUPAC Name2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@H]6CC[C@@H]5[C@H](F)[C@H](N)C6)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C22H23ClFN7O/c1-29-9-13-15(28-29)5-4-11(18(13)23)12-8-26-20-17(12)21(32)30(2)22(27-20)31-10-3-6-16(31)19(24)14(25)7-10/h4-5,8-10,14,16,19,26H,3,6-7,25H2,1-2H3/t10-,14+,16+,19+/m0/s1
InChIKeyLUGSFXZZFFTFKJ-GPDVZAFTSA-N
XLogP2.88
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307611) is 2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@H]6CC[C@@H]5[C@H](F)[C@H](N)C6)n(C)c(=O)c34)ccc2n1.
What is the InChIKey of 2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is LUGSFXZZFFTFKJ-GPDVZAFTSA-N. The full InChI is InChI=1S/C22H23ClFN7O/c1-29-9-13-15(28-29)5-4-11(18(13)23)12-8-26-20-17(12)21(32)30(2)22(27-20)31-10-3-6-16(31)19(24)14(25)7-10/h4-5,8-10,14,16,19,26H,3,6-7,25H2,1-2H3/t10-,14+,16+,19+/m0/s1.
What are the key properties of 2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 455.93 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).