(2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C31H28F3N7O3 — CID 118076573

IUPAC(2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2cc(C(F)(F)F)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C31H28F3N7O3/c1-18(36-3)29(43)37-24-17-39(19(2)42)28-14-21(31(32,33)34)12-13-27(28)40(30(24)44)16-23-22-9-5-7-11-26(22)41(38-23)25-10-6-4-8-20(25)15-35/h4-14,18,24,36H,16-17H2,1-3H3,(H,37,43)/t18-,24-/m0/s1
InChIKeyUUYJEDVPKLBWTH-UUOWRZLLSA-N
MW603.61 g/mol
LogP3.91
Rot. Bonds6

About (2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118076573) has the molecular formula C31H28F3N7O3 and a molecular weight of 603.61 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118076573
Molecular FormulaC31H28F3N7O3
Molecular Weight603.61 g/mol
Exact Mass603.22
IUPAC Name(2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2cc(C(F)(F)F)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C31H28F3N7O3/c1-18(36-3)29(43)37-24-17-39(19(2)42)28-14-21(31(32,33)34)12-13-27(28)40(30(24)44)16-23-22-9-5-7-11-26(22)41(38-23)25-10-6-4-8-20(25)15-35/h4-14,18,24,36H,16-17H2,1-3H3,(H,37,43)/t18-,24-/m0/s1
InChIKeyUUYJEDVPKLBWTH-UUOWRZLLSA-N
XLogP3.91
TPSA123.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.61
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118076573) is (2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2cc(C(F)(F)F)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is UUYJEDVPKLBWTH-UUOWRZLLSA-N. The full InChI is InChI=1S/C31H28F3N7O3/c1-18(36-3)29(43)37-24-17-39(19(2)42)28-14-21(31(32,33)34)12-13-27(28)40(30(24)44)16-23-22-9-5-7-11-26(22)41(38-23)25-10-6-4-8-20(25)15-35/h4-14,18,24,36H,16-17H2,1-3H3,(H,37,43)/t18-,24-/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 603.61 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118076573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).