(3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C82H78Cl2F8N12O13 — CID 137488085

IUPAC(3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C(CC(O)c3nn(CC(=O)N4C5C[C@@H]5C(CC(=O)c5nn(CC(=O)N6C[C@H](F)C[C@H]6C(=O)Nc6cccc(OC(F)(F)F)c6F)c6cc(OCC7CC7)ccc56)[C@H]4C(=O)NCc4cccc(Cl)c4F)c4cc(OCC5CC5)ccc34)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC3CC3)ccc12
InChIInChI=1S/C82H78Cl2F8N12O13/c1-40(105)74-50-20-17-47(114-37-41-11-12-41)24-60(50)101(96-74)35-69(109)100-33-58(86)55(77(100)80(112)93-30-44-5-2-7-56(83)71(44)87)29-66(107)76-52-22-19-49(116-39-43-15-16-43)26-62(52)103(98-76)36-70(110)104-63-27-53(63)54(78(104)81(113)94-31-45-6-3-8-57(84)72(45)88)28-65(106)75-51-21-18-48(115-38-42-13-14-42)25-61(51)102(97-75)34-68(108)99-32-46(85)23-64(99)79(111)95-59-9-4-10-67(73(59)89)117-82(90,91)92/h2-10,17-22,24-26,41-43,46,53-55,58,63-64,66,77-78,107H,11-16,23,27-39H2,1H3,(H,93,112)(H,94,113)(H,95,111)/t46-,53-,54?,55?,58+,63?,64+,66?,77+,78+/m1/s1
InChIKeyUTFHHIQZTWSBJI-CHSZUXPDSA-N
MW1662.49 g/mol
LogP11.92
Rot. Bonds31

About (3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 137488085) has the molecular formula C82H78Cl2F8N12O13 and a molecular weight of 1662.49 g/mol. Its IUPAC name is (3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID137488085
Molecular FormulaC82H78Cl2F8N12O13
Molecular Weight1662.49 g/mol
Exact Mass1660.51
IUPAC Name(3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C(CC(O)c3nn(CC(=O)N4C5C[C@@H]5C(CC(=O)c5nn(CC(=O)N6C[C@H](F)C[C@H]6C(=O)Nc6cccc(OC(F)(F)F)c6F)c6cc(OCC7CC7)ccc56)[C@H]4C(=O)NCc4cccc(Cl)c4F)c4cc(OCC5CC5)ccc34)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC3CC3)ccc12
InChIInChI=1S/C82H78Cl2F8N12O13/c1-40(105)74-50-20-17-47(114-37-41-11-12-41)24-60(50)101(96-74)35-69(109)100-33-58(86)55(77(100)80(112)93-30-44-5-2-7-56(83)71(44)87)29-66(107)76-52-22-19-49(116-39-43-15-16-43)26-62(52)103(98-76)36-70(110)104-63-27-53(63)54(78(104)81(113)94-31-45-6-3-8-57(84)72(45)88)28-65(106)75-51-21-18-48(115-38-42-13-14-42)25-61(51)102(97-75)34-68(108)99-32-46(85)23-64(99)79(111)95-59-9-4-10-67(73(59)89)117-82(90,91)92/h2-10,17-22,24-26,41-43,46,53-55,58,63-64,66,77-78,107H,11-16,23,27-39H2,1H3,(H,93,112)(H,94,113)(H,95,111)/t46-,53-,54?,55?,58+,63?,64+,66?,77+,78+/m1/s1
InChIKeyUTFHHIQZTWSBJI-CHSZUXPDSA-N
XLogP11.92
TPSA292.98 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001662.49
LogP ≤ 511.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze (3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 137488085) is (3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C(CC(O)c3nn(CC(=O)N4C5C[C@@H]5C(CC(=O)c5nn(CC(=O)N6C[C@H](F)C[C@H]6C(=O)Nc6cccc(OC(F)(F)F)c6F)c6cc(OCC7CC7)ccc56)[C@H]4C(=O)NCc4cccc(Cl)c4F)c4cc(OCC5CC5)ccc34)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC3CC3)ccc12.
What is the InChIKey of (3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UTFHHIQZTWSBJI-CHSZUXPDSA-N. The full InChI is InChI=1S/C82H78Cl2F8N12O13/c1-40(105)74-50-20-17-47(114-37-41-11-12-41)24-60(50)101(96-74)35-69(109)100-33-58(86)55(77(100)80(112)93-30-44-5-2-7-56(83)71(44)87)29-66(107)76-52-22-19-49(116-39-43-15-16-43)26-62(52)103(98-76)36-70(110)104-63-27-53(63)54(78(104)81(113)94-31-45-6-3-8-57(84)72(45)88)28-65(106)75-51-21-18-48(115-38-42-13-14-42)25-61(51)102(97-75)34-68(108)99-32-46(85)23-64(99)79(111)95-59-9-4-10-67(73(59)89)117-82(90,91)92/h2-10,17-22,24-26,41-43,46,53-55,58,63-64,66,77-78,107H,11-16,23,27-39H2,1H3,(H,93,112)(H,94,113)(H,95,111)/t46-,53-,54?,55?,58+,63?,64+,66?,77+,78+/m1/s1.
What are the key properties of (3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 1662.49 g/mol, XLogP of 11.92, 31 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[2-[3-[2-[(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-3-yl]-1-hydroxyethyl]-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-[2-[6-(cyclopropylmethoxy)-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-3-yl]-2-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 137488085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).