5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid

C69H60F4N14O7 — CID 170430517

IUPAC5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid
SMILESNC[C@]1(c2cccc(F)c2F)[C@@H]2CCN(c3cnc4c(-c5ccc(C(=O)O)c6ncccc56)[nH]nc4n3)C[C@@H]21.O=C(NC[C@]1(c2cccc(F)c2F)[C@@H]2CCN(c3cnc4c(-c5ccc(C(=O)O)c6ncccc56)nn(C5CCCCO5)c4n3)C[C@@H]21)OCc1ccccc1
InChIInChI=1S/C41H37F2N7O5.C28H23F2N7O2/c42-31-12-6-11-29(34(31)43)41(23-46-40(53)55-22-24-8-2-1-3-9-24)28-16-18-49(21-30(28)41)32-20-45-37-36(48-50(38(37)47-32)33-13-4-5-19-54-33)26-14-15-27(39(51)52)35-25(26)10-7-17-44-35;29-20-5-1-4-18(22(20)30)28(13-31)17-8-10-37(12-19(17)28)21-11-33-25-24(35-36-26(25)34-21)15-6-7-16(27(38)39)23-14(15)3-2-9-32-23/h1-3,6-12,14-15,17,20,28,30,33H,4-5,13,16,18-19,21-23H2,(H,46,53)(H,51,52);1-7,9,11,17,19H,8,10,12-13,31H2,(H,38,39)(H,34,35,36)/t28-,30+,33?,41-;17-,19+,28-/m11/s1
InChIKeyIGHVJUYSHWPDTP-KAKVCTLVSA-N
MW1273.32 g/mol
LogP10.93
Rot. Bonds14

About 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid

5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid (PubChem CID 170430517) has the molecular formula C69H60F4N14O7 and a molecular weight of 1273.32 g/mol. Its IUPAC name is 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid
PubChem CID170430517
Molecular FormulaC69H60F4N14O7
Molecular Weight1273.32 g/mol
Exact Mass1272.47
IUPAC Name5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid
SMILESNC[C@]1(c2cccc(F)c2F)[C@@H]2CCN(c3cnc4c(-c5ccc(C(=O)O)c6ncccc56)[nH]nc4n3)C[C@@H]21.O=C(NC[C@]1(c2cccc(F)c2F)[C@@H]2CCN(c3cnc4c(-c5ccc(C(=O)O)c6ncccc56)nn(C5CCCCO5)c4n3)C[C@@H]21)OCc1ccccc1
InChIInChI=1S/C41H37F2N7O5.C28H23F2N7O2/c42-31-12-6-11-29(34(31)43)41(23-46-40(53)55-22-24-8-2-1-3-9-24)28-16-18-49(21-30(28)41)32-20-45-37-36(48-50(38(37)47-32)33-13-4-5-19-54-33)26-14-15-27(39(51)52)35-25(26)10-7-17-44-35;29-20-5-1-4-18(22(20)30)28(13-31)17-8-10-37(12-19(17)28)21-11-33-25-24(35-36-26(25)34-21)15-6-7-16(27(38)39)23-14(15)3-2-9-32-23/h1-3,6-12,14-15,17,20,28,30,33H,4-5,13,16,18-19,21-23H2,(H,46,53)(H,51,52);1-7,9,11,17,19H,8,10,12-13,31H2,(H,38,39)(H,34,35,36)/t28-,30+,33?,41-;17-,19+,28-/m11/s1
InChIKeyIGHVJUYSHWPDTP-KAKVCTLVSA-N
XLogP10.93
TPSA278.50 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.32
LogP ≤ 510.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid?
The IUPAC name of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid (CID 170430517) is 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid?
The canonical SMILES for 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid is NC[C@]1(c2cccc(F)c2F)[C@@H]2CCN(c3cnc4c(-c5ccc(C(=O)O)c6ncccc56)[nH]nc4n3)C[C@@H]21.O=C(NC[C@]1(c2cccc(F)c2F)[C@@H]2CCN(c3cnc4c(-c5ccc(C(=O)O)c6ncccc56)nn(C5CCCCO5)c4n3)C[C@@H]21)OCc1ccccc1.
What is the InChIKey of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid?
The InChIKey is IGHVJUYSHWPDTP-KAKVCTLVSA-N. The full InChI is InChI=1S/C41H37F2N7O5.C28H23F2N7O2/c42-31-12-6-11-29(34(31)43)41(23-46-40(53)55-22-24-8-2-1-3-9-24)28-16-18-49(21-30(28)41)32-20-45-37-36(48-50(38(37)47-32)33-13-4-5-19-54-33)26-14-15-27(39(51)52)35-25(26)10-7-17-44-35;29-20-5-1-4-18(22(20)30)28(13-31)17-8-10-37(12-19(17)28)21-11-33-25-24(35-36-26(25)34-21)15-6-7-16(27(38)39)23-14(15)3-2-9-32-23/h1-3,6-12,14-15,17,20,28,30,33H,4-5,13,16,18-19,21-23H2,(H,46,53)(H,51,52);1-7,9,11,17,19H,8,10,12-13,31H2,(H,38,39)(H,34,35,36)/t28-,30+,33?,41-;17-,19+,28-/m11/s1.
What are the key properties of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid?
5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid has a molecular weight of 1273.32 g/mol, XLogP of 10.93, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2,3-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid;5-[6-[(1S,6R,7R)-7-(2,3-difluorophenyl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]quinoline-8-carboxylic acid is sourced from PubChem (CID 170430517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).