3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide

C55H51Cl2F2N17O — CID 170430519

About 3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide

3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide (PubChem CID 170430519) has the molecular formula C55H51Cl2F2N17O and a molecular weight of 1075.03 g/mol. Its IUPAC name is 3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide.

Molecular Properties

• Compound Name: 3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide
• PubChem CID: 170430519
• Molecular Formula: C55H51Cl2F2N17O
• Molecular Weight: 1075.03 g/mol
• Exact Mass: 1073.38
• IUPAC Name: 3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide
• SMILES: CC(C)n1ncc2c(Cl)c(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@]6(c5ccccc5F)C(N)C(C(N)=O)n5cc6c(Cl)c(-c7[nH]nc8nc(N9CC[C@@H]%10[C@H](C9)[C@@]%10(CN)c9ccccc9F)cnc78)ccc6n5)cnc34)ccc21
• InChI: InChI=1S/C55H51Cl2F2N17O/c1-26(2)76-40-14-12-28(43(56)29(40)19-65-76)46-48-53(71-69-46)67-42(21-64-48)74-18-16-32-36(24-74)55(32,34-8-4-6-10-38(34)59)50(61)49(51(62)77)75-22-30-39(72-75)13-11-27(44(30)57)45-47-52(70-68-45)66-41(20-63-47)73-17-15-31-35(23-73)54(31,25-60)33-7-3-5-9-37(33)58/h3-14,19-22,26,31-32,35-36,49-50H,15-18,23-25,60-61H2,1-2H3,(H2,62,77)(H,66,68,70)(H,67,69,71)/t31-,32-,35+,36+,49?,50?,54-,55+/m1/s1
• InChIKey: YOOSLJNJVVFSNX-FVBWWXJHSA-N
• XLogP: 8.02
• TPSA: 246.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.03
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide?

The IUPAC name of 3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide (CID 170430519) is 3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide.

What is the SMILES notation for 3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide?

The canonical SMILES for 3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide is CC(C)n1ncc2c(Cl)c(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@]6(c5ccccc5F)C(N)C(C(N)=O)n5cc6c(Cl)c(-c7[nH]nc8nc(N9CC[C@@H]%10[C@H](C9)[C@@]%10(CN)c9ccccc9F)cnc78)ccc6n5)cnc34)ccc21.

What is the InChIKey of 3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide?

The InChIKey is YOOSLJNJVVFSNX-FVBWWXJHSA-N. The full InChI is InChI=1S/C55H51Cl2F2N17O/c1-26(2)76-40-14-12-28(43(56)29(40)19-65-76)46-48-53(71-69-46)67-42(21-64-48)74-18-16-32-36(24-74)55(32,34-8-4-6-10-38(34)59)50(61)49(51(62)77)75-22-30-39(72-75)13-11-27(44(30)57)45-47-52(70-68-45)66-41(20-63-47)73-17-15-31-35(23-73)54(31,25-60)33-7-3-5-9-37(33)58/h3-14,19-22,26,31-32,35-36,49-50H,15-18,23-25,60-61H2,1-2H3,(H2,62,77)(H,66,68,70)(H,67,69,71)/t31-,32-,35+,36+,49?,50?,54-,55+/m1/s1.

What are the key properties of 3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide?

3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide has a molecular weight of 1075.03 g/mol, XLogP of 8.02, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-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-2-yl]-3-[(1S,6R,7R)-3-[3-(4-chloro-1-propan-2-ylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]propanamide is sourced from PubChem (CID 170430519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).