2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide

C29H29ClFN9O — CID 164860240

IUPAC2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1ncc2c(Cl)c(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)cnc34)ccc21
InChIInChI=1S/C29H29ClFN9O/c1-38(2)24(41)14-40-22-8-7-16(25(30)17(22)11-34-40)26-27-28(37-36-26)35-23(12-33-27)39-10-9-18-20(13-39)29(18,15-32)19-5-3-4-6-21(19)31/h3-8,11-12,18,20H,9-10,13-15,32H2,1-2H3,(H,35,36,37)/t18-,20+,29-/m1/s1
InChIKeyJECSHSNGAHZVEY-BMDMDRDSSA-N
MW574.06 g/mol
LogP3.60
Rot. Bonds6

About 2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide

2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide (PubChem CID 164860240) has the molecular formula C29H29ClFN9O and a molecular weight of 574.06 g/mol. Its IUPAC name is 2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide
PubChem CID164860240
Molecular FormulaC29H29ClFN9O
Molecular Weight574.06 g/mol
Exact Mass573.22
IUPAC Name2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1ncc2c(Cl)c(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)cnc34)ccc21
InChIInChI=1S/C29H29ClFN9O/c1-38(2)24(41)14-40-22-8-7-16(25(30)17(22)11-34-40)26-27-28(37-36-26)35-23(12-33-27)39-10-9-18-20(13-39)29(18,15-32)19-5-3-4-6-21(19)31/h3-8,11-12,18,20H,9-10,13-15,32H2,1-2H3,(H,35,36,37)/t18-,20+,29-/m1/s1
InChIKeyJECSHSNGAHZVEY-BMDMDRDSSA-N
XLogP3.60
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.06
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide (CID 164860240) is 2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1ncc2c(Cl)c(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)cnc34)ccc21.
What is the InChIKey of 2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is JECSHSNGAHZVEY-BMDMDRDSSA-N. The full InChI is InChI=1S/C29H29ClFN9O/c1-38(2)24(41)14-40-22-8-7-16(25(30)17(22)11-34-40)26-27-28(37-36-26)35-23(12-33-27)39-10-9-18-20(13-39)29(18,15-32)19-5-3-4-6-21(19)31/h3-8,11-12,18,20H,9-10,13-15,32H2,1-2H3,(H,35,36,37)/t18-,20+,29-/m1/s1.
What are the key properties of 2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide?
2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 574.06 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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-chloroindazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 164860240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).