4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid)

C29H27F12N5O8 — CID 171687901

IUPAC4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCN(Cc3cccnc3)c3ncccc3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5.4C2HF3O2/c1-17-5-2-8-20(24-17)16-25-11-12-26(14-18-6-3-9-22-13-18)21-19(15-25)7-4-10-23-21;4*3-2(4,5)1(6)7/h2-10,13H,11-12,14-16H2,1H3;4*(H,6,7)
InChIKeyGJFMIJTVXGVWNV-UHFFFAOYSA-N
MW801.54 g/mol
LogP5.74
Rot. Bonds4

About 4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid)

4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 171687901) has the molecular formula C29H27F12N5O8 and a molecular weight of 801.54 g/mol. Its IUPAC name is 4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID171687901
Molecular FormulaC29H27F12N5O8
Molecular Weight801.54 g/mol
Exact Mass801.17
IUPAC Name4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCN(Cc3cccnc3)c3ncccc3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5.4C2HF3O2/c1-17-5-2-8-20(24-17)16-25-11-12-26(14-18-6-3-9-22-13-18)21-19(15-25)7-4-10-23-21;4*3-2(4,5)1(6)7/h2-10,13H,11-12,14-16H2,1H3;4*(H,6,7)
InChIKeyGJFMIJTVXGVWNV-UHFFFAOYSA-N
XLogP5.74
TPSA194.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.54
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid) 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

4-ethylsulfonyl-8-methyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746803
3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171688593
(3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)
CID 155837766
4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155844429
(4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155849169
5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 171689858
5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)
CID 155862215
4-[(5-ethylfuran-2-yl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746945
2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155857370
1-(furan-2-yl)-N-methyl-N-[[7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 171688741
4-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97410231
3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)
CID 171695941

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid) (CID 171687901) is 4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CCN(Cc3cccnc3)c3ncccc3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is GJFMIJTVXGVWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5.4C2HF3O2/c1-17-5-2-8-20(24-17)16-25-11-12-26(14-18-6-3-9-22-13-18)21-19(15-25)7-4-10-23-21;4*3-2(4,5)1(6)7/h2-10,13H,11-12,14-16H2,1H3;4*(H,6,7).
What are the key properties of 4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid)?
4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 801.54 g/mol, XLogP of 5.74, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171687901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).