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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C53H47Cl2F4N15O — CID 170430445

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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCN1C(=O)C(F)(F)c2c1ccc(-c1[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc13)c2Cl.Cn1cc2ccc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)cnc34)c(Cl)c2n1
InChIInChI=1S/C27H23ClF3N7O.C26H24ClFN8/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;1-35-11-14-6-7-15(21(27)22(14)34-35)23-24-25(33-32-23)31-20(10-30-24)36-9-8-16-18(12-36)26(16,13-29)17-4-2-3-5-19(17)28/h2-7,10,14,16H,8-9,11-12,32H2,1H3,(H,34,35,36);2-7,10-11,16,18H,8-9,12-13,29H2,1H3,(H,31,32,33)/t14-,16+,26-;16-,18+,26-/m11/s1
InChIKeyGXOJIBQBVHULFB-RPQHVRKKSA-N
MW1056.96 g/mol
LogP8.29
Rot. Bonds8

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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 170430445) has the molecular formula C53H47Cl2F4N15O and a molecular weight of 1056.96 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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID170430445
Molecular FormulaC53H47Cl2F4N15O
Molecular Weight1056.96 g/mol
Exact Mass1055.34
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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCN1C(=O)C(F)(F)c2c1ccc(-c1[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc13)c2Cl.Cn1cc2ccc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)cnc34)c(Cl)c2n1
InChIInChI=1S/C27H23ClF3N7O.C26H24ClFN8/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;1-35-11-14-6-7-15(21(27)22(14)34-35)23-24-25(33-32-23)31-20(10-30-24)36-9-8-16-18(12-36)26(16,13-29)17-4-2-3-5-19(17)28/h2-7,10,14,16H,8-9,11-12,32H2,1H3,(H,34,35,36);2-7,10-11,16,18H,8-9,12-13,29H2,1H3,(H,31,32,33)/t14-,16+,26-;16-,18+,26-/m11/s1
InChIKeyGXOJIBQBVHULFB-RPQHVRKKSA-N
XLogP8.29
TPSA205.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.96
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine 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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 170430445) 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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is CN1C(=O)C(F)(F)c2c1ccc(-c1[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc13)c2Cl.Cn1cc2ccc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)cnc34)c(Cl)c2n1.
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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is GXOJIBQBVHULFB-RPQHVRKKSA-N. The full InChI is InChI=1S/C27H23ClF3N7O.C26H24ClFN8/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;1-35-11-14-6-7-15(21(27)22(14)34-35)23-24-25(33-32-23)31-20(10-30-24)36-9-8-16-18(12-36)26(16,13-29)17-4-2-3-5-19(17)28/h2-7,10,14,16H,8-9,11-12,32H2,1H3,(H,34,35,36);2-7,10-11,16,18H,8-9,12-13,29H2,1H3,(H,31,32,33)/t14-,16+,26-;16-,18+,26-/m11/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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 1056.96 g/mol, XLogP of 8.29, 8 rotatable bonds, 4 hydrogen bond donors, and 13 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;[(1S,6R,7R)-3-[3-(7-chloro-2-methylindazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 170430445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).