N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide

C35H33F3N8O5S — CID 90082348

IUPACN-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide
SMILESCN[C@@H](C)CN(C(=O)C(F)(F)F)[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C35H33F3N8O5S/c1-21(41-3)18-44(34(49)35(36,37)38)32-22(2)45(31(47)20-52(4,50)51)30-15-23(16-39)13-14-29(30)43(33(32)48)19-26-25-10-6-8-12-28(25)46(42-26)27-11-7-5-9-24(27)17-40/h5-15,21-22,32,41H,18-20H2,1-4H3/t21-,22-,32-/m0/s1
InChIKeyRLGSLGPRDXYDDY-YJRLZVGASA-N
MW734.76 g/mol
LogP3.45
Rot. Bonds9

About N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide

N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide (PubChem CID 90082348) has the molecular formula C35H33F3N8O5S and a molecular weight of 734.76 g/mol. Its IUPAC name is N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide.

Molecular Properties

Compound NameN-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide
PubChem CID90082348
Molecular FormulaC35H33F3N8O5S
Molecular Weight734.76 g/mol
Exact Mass734.22
IUPAC NameN-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide
SMILESCN[C@@H](C)CN(C(=O)C(F)(F)F)[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C35H33F3N8O5S/c1-21(41-3)18-44(34(49)35(36,37)38)32-22(2)45(31(47)20-52(4,50)51)30-15-23(16-39)13-14-29(30)43(33(32)48)19-26-25-10-6-8-12-28(25)46(42-26)27-11-7-5-9-24(27)17-40/h5-15,21-22,32,41H,18-20H2,1-4H3/t21-,22-,32-/m0/s1
InChIKeyRLGSLGPRDXYDDY-YJRLZVGASA-N
XLogP3.45
TPSA172.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.76
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide with MolForge

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Related Compounds

(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
CID 72712343
(2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72712345
(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 72712344
(2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 72712346
(S)-N-((2S,3S)-1-Acetyl-5-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide
CID 73425656
(2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 73426205
(S)-N-((S)-5-acetyl-1-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-2-oxo-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride
CID 118076573
(S)-N-((S)-7-cyano-1-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-5-(4-fluorobenzoyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride
CID 118076645
(S)-N-((S)-7-cyano-1-((1-methyl-1H-indazol-3-yl)methyl)-5-(2-(methylsulfonyl)acetyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride
CID 118076701
(S)-N-((S)-7-cyano-1-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-5-(3-methoxypropanoyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride
CID 118076841
(S)-N-((S)-5-acetyl-7-cyano-1-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride
CID 118076889
(S)-N-((S)-7-cyano-1-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-2-oxo-5-(tetrahydro-2H-pyran-4-carbonyl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride
CID 118077347

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
The IUPAC name of N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide (CID 90082348) is N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide.
What is the SMILES notation for N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
The canonical SMILES for N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide is CN[C@@H](C)CN(C(=O)C(F)(F)F)[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C.
What is the InChIKey of N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
The InChIKey is RLGSLGPRDXYDDY-YJRLZVGASA-N. The full InChI is InChI=1S/C35H33F3N8O5S/c1-21(41-3)18-44(34(49)35(36,37)38)32-22(2)45(31(47)20-52(4,50)51)30-15-23(16-39)13-14-29(30)43(33(32)48)19-26-25-10-6-8-12-28(25)46(42-26)27-11-7-5-9-24(27)17-40/h5-15,21-22,32,41H,18-20H2,1-4H3/t21-,22-,32-/m0/s1.
What are the key properties of N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide has a molecular weight of 734.76 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide is sourced from PubChem (CID 90082348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).