3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one

C27H31ClFN7O2 — CID 167625933

IUPAC3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(-c3ccc4nn(C)c(Cl)c4c3F)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C27H31ClFN7O2/c1-4-14-13-15-8-11-18(14)35(15)27-30-25-21(26(37)33(27)2)23(32-36(25)19-7-5-6-12-38-19)16-9-10-17-20(22(16)29)24(28)34(3)31-17/h9-10,14-15,18-19H,4-8,11-13H2,1-3H3/t14-,15+,18-,19?/m1/s1
InChIKeyNCGPKHQCHPDJBU-COFIIOCFSA-N
MW540.04 g/mol
LogP4.94
Rot. Bonds4

About 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one

3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 167625933) has the molecular formula C27H31ClFN7O2 and a molecular weight of 540.04 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID167625933
Molecular FormulaC27H31ClFN7O2
Molecular Weight540.04 g/mol
Exact Mass539.22
IUPAC Name3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(-c3ccc4nn(C)c(Cl)c4c3F)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C27H31ClFN7O2/c1-4-14-13-15-8-11-18(14)35(15)27-30-25-21(26(37)33(27)2)23(32-36(25)19-7-5-6-12-38-19)16-9-10-17-20(22(16)29)24(28)34(3)31-17/h9-10,14-15,18-19H,4-8,11-13H2,1-3H3/t14-,15+,18-,19?/m1/s1
InChIKeyNCGPKHQCHPDJBU-COFIIOCFSA-N
XLogP4.94
TPSA83.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one (CID 167625933) is 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one is CC[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(-c3ccc4nn(C)c(Cl)c4c3F)nn2C2CCCCO2)c(=O)n1C.
What is the InChIKey of 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NCGPKHQCHPDJBU-COFIIOCFSA-N. The full InChI is InChI=1S/C27H31ClFN7O2/c1-4-14-13-15-8-11-18(14)35(15)27-30-25-21(26(37)33(27)2)23(32-36(25)19-7-5-6-12-38-19)16-9-10-17-20(22(16)29)24(28)34(3)31-17/h9-10,14-15,18-19H,4-8,11-13H2,1-3H3/t14-,15+,18-,19?/m1/s1.
What are the key properties of 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 540.04 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167625933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).