N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

C23H24F6N6O4 — CID 118746027

IUPACN-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(N2CCc3ncc(CNc4ccccn4)n3CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6.2C2HF3O2/c1-15-5-4-7-19(23-15)24-10-8-18-22-14-16(25(18)12-11-24)13-21-17-6-2-3-9-20-17;2*3-2(4,5)1(6)7/h2-7,9,14H,8,10-13H2,1H3,(H,20,21);2*(H,6,7)
InChIKeyUWUSNNYPPGEJMJ-UHFFFAOYSA-N
MW562.47 g/mol
LogP3.92
Rot. Bonds4

About N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746027) has the molecular formula C23H24F6N6O4 and a molecular weight of 562.47 g/mol. Its IUPAC name is N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746027
Molecular FormulaC23H24F6N6O4
Molecular Weight562.47 g/mol
Exact Mass562.18
IUPAC NameN-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(N2CCc3ncc(CNc4ccccn4)n3CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6.2C2HF3O2/c1-15-5-4-7-19(23-15)24-10-8-18-22-14-16(25(18)12-11-24)13-21-17-6-2-3-9-20-17;2*3-2(4,5)1(6)7/h2-7,9,14H,8,10-13H2,1H3,(H,20,21);2*(H,6,7)
InChIKeyUWUSNNYPPGEJMJ-UHFFFAOYSA-N
XLogP3.92
TPSA133.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.47
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 118746027) is N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(N2CCc3ncc(CNc4ccccn4)n3CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UWUSNNYPPGEJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6.2C2HF3O2/c1-15-5-4-7-19(23-15)24-10-8-18-22-14-16(25(18)12-11-24)13-21-17-6-2-3-9-20-17;2*3-2(4,5)1(6)7/h2-7,9,14H,8,10-13H2,1H3,(H,20,21);2*(H,6,7).
What are the key properties of N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.47 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).