4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide

C69H67ClF3N23O2S — CID 170430268

IUPAC4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide
SMILESCc1c(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@]5(c4ccccc4F)C(N)(NS(=O)(=O)c4ccc(-c5[nH]nc6nc(N7CC[C@@H]8[C@H](C7)[C@@]8(CN)c7ccccc7F)cnc56)c(Cl)c4)C(N)[C@]4(c5ccccc5F)[C@@H]5CCN(c6cnc7c(-c8cnn(C)c8)[nH]nc7n6)C[C@@H]54)cnc23)cnn1C
InChIInChI=1S/C69H67ClF3N23O2S/c1-35-39(26-81-93(35)3)58-61-64(90-87-58)84-55(29-79-61)96-23-20-42-48(33-96)68(42,45-12-6-9-15-52(45)73)69(76,65(75)67(44-11-5-8-14-51(44)72)41-19-22-95(32-47(41)67)54-27-77-59-56(85-88-62(59)82-54)36-25-80-92(2)30-36)91-99(97,98)37-16-17-38(49(70)24-37)57-60-63(89-86-57)83-53(28-78-60)94-21-18-40-46(31-94)66(40,34-74)43-10-4-7-13-50(43)71/h4-17,24-30,40-42,46-48,65,91H,18-23,31-34,74-76H2,1-3H3,(H,82,85,88)(H,83,86,89)(H,84,87,90)/t40-,41-,42-,46+,47+,48+,65?,66-,67+,68+,69?/m1/s1
InChIKeyDINSZKFPNNGMDA-AGJUSMIJSA-N
MW1374.97 g/mol
LogP7.33
Rot. Bonds16

About 4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide

4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide (PubChem CID 170430268) has the molecular formula C69H67ClF3N23O2S and a molecular weight of 1374.97 g/mol. Its IUPAC name is 4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide
PubChem CID170430268
Molecular FormulaC69H67ClF3N23O2S
Molecular Weight1374.97 g/mol
Exact Mass1373.52
IUPAC Name4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide
SMILESCc1c(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@]5(c4ccccc4F)C(N)(NS(=O)(=O)c4ccc(-c5[nH]nc6nc(N7CC[C@@H]8[C@H](C7)[C@@]8(CN)c7ccccc7F)cnc56)c(Cl)c4)C(N)[C@]4(c5ccccc5F)[C@@H]5CCN(c6cnc7c(-c8cnn(C)c8)[nH]nc7n6)C[C@@H]54)cnc23)cnn1C
InChIInChI=1S/C69H67ClF3N23O2S/c1-35-39(26-81-93(35)3)58-61-64(90-87-58)84-55(29-79-61)96-23-20-42-48(33-96)68(42,45-12-6-9-15-52(45)73)69(76,65(75)67(44-11-5-8-14-51(44)72)41-19-22-95(32-47(41)67)54-27-77-59-56(85-88-62(59)82-54)36-25-80-92(2)30-36)91-99(97,98)37-16-17-38(49(70)24-37)57-60-63(89-86-57)83-53(28-78-60)94-21-18-40-46(31-94)66(40,34-74)43-10-4-7-13-50(43)71/h4-17,24-30,40-42,46-48,65,91H,18-23,31-34,74-76H2,1-3H3,(H,82,85,88)(H,83,86,89)(H,84,87,90)/t40-,41-,42-,46+,47+,48+,65?,66-,67+,68+,69?/m1/s1
InChIKeyDINSZKFPNNGMDA-AGJUSMIJSA-N
XLogP7.33
TPSA332.97 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001374.97
LogP ≤ 57.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide (CID 170430268) is 4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide is Cc1c(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@]5(c4ccccc4F)C(N)(NS(=O)(=O)c4ccc(-c5[nH]nc6nc(N7CC[C@@H]8[C@H](C7)[C@@]8(CN)c7ccccc7F)cnc56)c(Cl)c4)C(N)[C@]4(c5ccccc5F)[C@@H]5CCN(c6cnc7c(-c8cnn(C)c8)[nH]nc7n6)C[C@@H]54)cnc23)cnn1C.
What is the InChIKey of 4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide?
The InChIKey is DINSZKFPNNGMDA-AGJUSMIJSA-N. The full InChI is InChI=1S/C69H67ClF3N23O2S/c1-35-39(26-81-93(35)3)58-61-64(90-87-58)84-55(29-79-61)96-23-20-42-48(33-96)68(42,45-12-6-9-15-52(45)73)69(76,65(75)67(44-11-5-8-14-51(44)72)41-19-22-95(32-47(41)67)54-27-77-59-56(85-88-62(59)82-54)36-25-80-92(2)30-36)91-99(97,98)37-16-17-38(49(70)24-37)57-60-63(89-86-57)83-53(28-78-60)94-21-18-40-46(31-94)66(40,34-74)43-10-4-7-13-50(43)71/h4-17,24-30,40-42,46-48,65,91H,18-23,31-34,74-76H2,1-3H3,(H,82,85,88)(H,83,86,89)(H,84,87,90)/t40-,41-,42-,46+,47+,48+,65?,66-,67+,68+,69?/m1/s1.
What are the key properties of 4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide?
4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide has a molecular weight of 1374.97 g/mol, XLogP of 7.33, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-3-chloro-N-[1,2-diamino-1-[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 170430268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).