5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one

C27H23ClF3N7O — CID 164860841

IUPAC5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one
SMILESCN1C(=O)C(F)(F)c2c1ccc(-c1[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc13)c2Cl
InChIInChI=1S/C27H23ClF3N7O/c1-37-18-7-6-13(21(28)20(18)27(30,31)25(37)39)22-23-24(36-35-22)34-19(10-33-23)38-9-8-14-16(11-38)26(14,12-32)15-4-2-3-5-17(15)29/h2-7,10,14,16H,8-9,11-12,32H2,1H3,(H,34,35,36)/t14-,16+,26-/m1/s1
InChIKeyFQLOFIGMLZUBOS-WVYTTYECSA-N
MW553.98 g/mol
LogP4.23
Rot. Bonds4

About 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one

5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one (PubChem CID 164860841) has the molecular formula C27H23ClF3N7O and a molecular weight of 553.98 g/mol. Its IUPAC name is 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one.

Molecular Properties

Compound Name5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one
PubChem CID164860841
Molecular FormulaC27H23ClF3N7O
Molecular Weight553.98 g/mol
Exact Mass553.16
IUPAC Name5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one
SMILESCN1C(=O)C(F)(F)c2c1ccc(-c1[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc13)c2Cl
InChIInChI=1S/C27H23ClF3N7O/c1-37-18-7-6-13(21(28)20(18)27(30,31)25(37)39)22-23-24(36-35-22)34-19(10-33-23)38-9-8-14-16(11-38)26(14,12-32)15-4-2-3-5-17(15)29/h2-7,10,14,16H,8-9,11-12,32H2,1H3,(H,34,35,36)/t14-,16+,26-/m1/s1
InChIKeyFQLOFIGMLZUBOS-WVYTTYECSA-N
XLogP4.23
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.98
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one?
The IUPAC name of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one (CID 164860841) is 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one.
What is the SMILES notation for 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one?
The canonical SMILES for 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one is CN1C(=O)C(F)(F)c2c1ccc(-c1[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc13)c2Cl.
What is the InChIKey of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one?
The InChIKey is FQLOFIGMLZUBOS-WVYTTYECSA-N. The full InChI is InChI=1S/C27H23ClF3N7O/c1-37-18-7-6-13(21(28)20(18)27(30,31)25(37)39)22-23-24(36-35-22)34-19(10-33-23)38-9-8-14-16(11-38)26(14,12-32)15-4-2-3-5-17(15)29/h2-7,10,14,16H,8-9,11-12,32H2,1H3,(H,34,35,36)/t14-,16+,26-/m1/s1.
What are the key properties of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one?
5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one has a molecular weight of 553.98 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-chloro-3,3-difluoro-1-methylindol-2-one is sourced from PubChem (CID 164860841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).