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

C23H24ClF2N7O — CID 146307957

IUPAC2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-3-(difluoromethyl)-2-ethylindazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1nc2ccc(-c3c[nH]c4nc(N5[C@H]6CC[C@@H]5[C@H](N)C6)n(C)c(=O)c34)c(Cl)c2c1C(F)F
InChIInChI=1S/C23H24ClF2N7O/c1-3-32-19(20(25)26)17-14(30-32)6-5-11(18(17)24)12-9-28-21-16(12)22(34)31(2)23(29-21)33-10-4-7-15(33)13(27)8-10/h5-6,9-10,13,15,20,28H,3-4,7-8,27H2,1-2H3/t10-,13+,15+/m0/s1
InChIKeyFFYRDQFTMZJXCF-PSOPSSQASA-N
MW487.94 g/mol
LogP3.96
Rot. Bonds4

About 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-3-(difluoromethyl)-2-ethylindazol-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-[4-chloro-3-(difluoromethyl)-2-ethylindazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307957) has the molecular formula C23H24ClF2N7O and a molecular weight of 487.94 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-3-(difluoromethyl)-2-ethylindazol-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-[4-chloro-3-(difluoromethyl)-2-ethylindazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146307957
Molecular FormulaC23H24ClF2N7O
Molecular Weight487.94 g/mol
Exact Mass487.17
IUPAC Name2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-3-(difluoromethyl)-2-ethylindazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1nc2ccc(-c3c[nH]c4nc(N5[C@H]6CC[C@@H]5[C@H](N)C6)n(C)c(=O)c34)c(Cl)c2c1C(F)F
InChIInChI=1S/C23H24ClF2N7O/c1-3-32-19(20(25)26)17-14(30-32)6-5-11(18(17)24)12-9-28-21-16(12)22(34)31(2)23(29-21)33-10-4-7-15(33)13(27)8-10/h5-6,9-10,13,15,20,28H,3-4,7-8,27H2,1-2H3/t10-,13+,15+/m0/s1
InChIKeyFFYRDQFTMZJXCF-PSOPSSQASA-N
XLogP3.96
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
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US9732075, Example 2.5
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US9732075, Example 6.180
CID 118127421
US9732075, Example 5.141
CID 118127424
US9732075, Example 5.138
CID 118127452
US9732075, Example 6.181
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US9732075, Example 6.187
CID 118127833

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-3-(difluoromethyl)-2-ethylindazol-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-[4-chloro-3-(difluoromethyl)-2-ethylindazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307957) is 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-3-(difluoromethyl)-2-ethylindazol-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-[4-chloro-3-(difluoromethyl)-2-ethylindazol-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-[4-chloro-3-(difluoromethyl)-2-ethylindazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is CCn1nc2ccc(-c3c[nH]c4nc(N5[C@H]6CC[C@@H]5[C@H](N)C6)n(C)c(=O)c34)c(Cl)c2c1C(F)F.
What is the InChIKey of 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-3-(difluoromethyl)-2-ethylindazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is FFYRDQFTMZJXCF-PSOPSSQASA-N. The full InChI is InChI=1S/C23H24ClF2N7O/c1-3-32-19(20(25)26)17-14(30-32)6-5-11(18(17)24)12-9-28-21-16(12)22(34)31(2)23(29-21)33-10-4-7-15(33)13(27)8-10/h5-6,9-10,13,15,20,28H,3-4,7-8,27H2,1-2H3/t10-,13+,15+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-3-(difluoromethyl)-2-ethylindazol-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-[4-chloro-3-(difluoromethyl)-2-ethylindazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 487.94 g/mol, XLogP of 3.96, 4 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-[4-chloro-3-(difluoromethyl)-2-ethylindazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).