[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C23H25F6N5O5 — CID 118745983

IUPAC[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(N1CCCC1)N1CCN(Cc2cccnc2)c2ncccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O.2C2HF3O2/c25-19(22-9-1-2-10-22)24-12-11-23(14-16-5-3-7-20-13-16)18-17(15-24)6-4-8-21-18;2*3-2(4,5)1(6)7/h3-8,13H,1-2,9-12,14-15H2;2*(H,6,7)
InChIKeyHAMLRIPCUSMIBW-UHFFFAOYSA-N
MW565.47 g/mol
LogP3.78
Rot. Bonds2

About [1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745983) has the molecular formula C23H25F6N5O5 and a molecular weight of 565.47 g/mol. Its IUPAC name is [1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745983
Molecular FormulaC23H25F6N5O5
Molecular Weight565.47 g/mol
Exact Mass565.18
IUPAC Name[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(N1CCCC1)N1CCN(Cc2cccnc2)c2ncccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O.2C2HF3O2/c25-19(22-9-1-2-10-22)24-12-11-23(14-16-5-3-7-20-13-16)18-17(15-24)6-4-8-21-18;2*3-2(4,5)1(6)7/h3-8,13H,1-2,9-12,14-15H2;2*(H,6,7)
InChIKeyHAMLRIPCUSMIBW-UHFFFAOYSA-N
XLogP3.78
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 118745983) is [1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is O=C(N1CCCC1)N1CCN(Cc2cccnc2)c2ncccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HAMLRIPCUSMIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O.2C2HF3O2/c25-19(22-9-1-2-10-22)24-12-11-23(14-16-5-3-7-20-13-16)18-17(15-24)6-4-8-21-18;2*3-2(4,5)1(6)7/h3-8,13H,1-2,9-12,14-15H2;2*(H,6,7).
What are the key properties of [1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.47 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).