[(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate

C61H70F2N12O7 — CID 170954709

About [(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate

[(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate (PubChem CID 170954709) has the molecular formula C61H70F2N12O7 and a molecular weight of 1121.30 g/mol. Its IUPAC name is [(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate.

Molecular Properties

• Compound Name: [(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate
• PubChem CID: 170954709
• Molecular Formula: C61H70F2N12O7
• Molecular Weight: 1121.30 g/mol
• Exact Mass: 1120.55
• IUPAC Name: [(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate
• SMILES: CO[C@@H](C)CO/C(N)=N\c1c(C(C)N2C[C@@H]3C[C@H]2CN3)cc(C2CC2)c(-c2c(C)c(F)cc3[nH]ncc23)c1OCc1ccc(-c2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4ncccc4F)cc3)C(C)C)nn2)cc1
• InChI: InChI=1S/C61H70F2N12O7/c1-32(2)57(60(79)74-27-43(77)21-52(74)59(78)68-51(29-76)39-15-17-40(18-16-39)55-47(62)8-7-19-65-55)75-28-50(71-72-75)38-11-9-36(10-12-38)31-81-58-54(53-34(4)48(63)23-49-46(53)25-67-70-49)45(37-13-14-37)22-44(35(5)73-26-41-20-42(73)24-66-41)56(58)69-61(64)82-30-33(3)80-6/h7-12,15-19,22-23,25,28,32-33,35,37,41-43,51-52,57,66,76-77H,13-14,20-21,24,26-27,29-31H2,1-6H3,(H2,64,69)(H,67,70)(H,68,78)/t33-,35?,41-,42-,43+,51-,52-,57-/m0/s1
• InChIKey: PORQKRCRRJGOSG-FHMWPFMCSA-N
• XLogP: 7.71
• TPSA: 243.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1121.30
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate?

The IUPAC name of [(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate (CID 170954709) is [(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate.

What is the SMILES notation for [(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate?

The canonical SMILES for [(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate is CO[C@@H](C)CO/C(N)=N\c1c(C(C)N2C[C@@H]3C[C@H]2CN3)cc(C2CC2)c(-c2c(C)c(F)cc3[nH]ncc23)c1OCc1ccc(-c2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4ncccc4F)cc3)C(C)C)nn2)cc1.

What is the InChIKey of [(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate?

The InChIKey is PORQKRCRRJGOSG-FHMWPFMCSA-N. The full InChI is InChI=1S/C61H70F2N12O7/c1-32(2)57(60(79)74-27-43(77)21-52(74)59(78)68-51(29-76)39-15-17-40(18-16-39)55-47(62)8-7-19-65-55)75-28-50(71-72-75)38-11-9-36(10-12-38)31-81-58-54(53-34(4)48(63)23-49-46(53)25-67-70-49)45(37-13-14-37)22-44(35(5)73-26-41-20-42(73)24-66-41)56(58)69-61(64)82-30-33(3)80-6/h7-12,15-19,22-23,25,28,32-33,35,37,41-43,51-52,57,66,76-77H,13-14,20-21,24,26-27,29-31H2,1-6H3,(H2,64,69)(H,67,70)(H,68,78)/t33-,35?,41-,42-,43+,51-,52-,57-/m0/s1.

What are the key properties of [(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate?

[(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate has a molecular weight of 1121.30 g/mol, XLogP of 7.71, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-methoxypropyl] N'-[4-cyclopropyl-6-[1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]phenyl]carbamimidate is sourced from PubChem (CID 170954709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).