N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide

C24H24F2N6O2 — CID 74494008

IUPACN-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)C=Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C24H24F2N6O2/c25-19-5-6-20(26)18(14-19)4-8-24(34)31-11-9-21-29-30-22(32(21)13-12-31)16-28-23(33)7-3-17-2-1-10-27-15-17/h1-2,4-6,8,10,14-15H,3,7,9,11-13,16H2,(H,28,33)
InChIKeyYZZNIVBLROOILY-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.30
Rot. Bonds7

About N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide

N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide (PubChem CID 74494008) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
PubChem CID74494008
Molecular FormulaC24H24F2N6O2
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC NameN-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)C=Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C24H24F2N6O2/c25-19-5-6-20(26)18(14-19)4-8-24(34)31-11-9-21-29-30-22(32(21)13-12-31)16-28-23(33)7-3-17-2-1-10-27-15-17/h1-2,4-6,8,10,14-15H,3,7,9,11-13,16H2,(H,28,33)
InChIKeyYZZNIVBLROOILY-UHFFFAOYSA-N
XLogP2.30
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 25296439
N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 42163720
N-[[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 29086807
N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 42278155
4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 47044256
(E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122341680
2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 118789179
(3R)-3-pyrazol-1-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
CID 97143512
3-fluoro-N-[3-[(3-pyridin-3-ylpropanoylamino)methyl]phenyl]benzamide
CID 47063746
N-[[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-3-pyridin-3-ylpropanamide
CID 42520255
N-(3,3-difluoro-2-hydroxypropyl)-3-pyridin-3-ylpropanamide
CID 103769874
N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-3-pyridin-3-ylpropanamide
CID 95196760

Frequently Asked Questions

What is the IUPAC name of N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide (CID 74494008) is N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide is O=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)C=Cc1cc(F)ccc1F)CC2.
What is the InChIKey of N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide?
The InChIKey is YZZNIVBLROOILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c25-19-5-6-20(26)18(14-19)4-8-24(34)31-11-9-21-29-30-22(32(21)13-12-31)16-28-23(33)7-3-17-2-1-10-27-15-17/h1-2,4-6,8,10,14-15H,3,7,9,11-13,16H2,(H,28,33).
What are the key properties of N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide?
N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide has a molecular weight of 466.49 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 74494008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).