6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C22H22F6N4O5 — CID 155827106

IUPAC6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1ccc(OC2CN(CC3CC3)Cc3cccn3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4O.2C2HF3O2/c19-8-15-5-6-18(20-9-15)23-17-12-21(10-14-3-4-14)11-16-2-1-7-22(16)13-17;2*3-2(4,5)1(6)7/h1-2,5-7,9,14,17H,3-4,10-13H2;2*(H,6,7)
InChIKeyPLIXPADFBJLXQB-UHFFFAOYSA-N
MW536.43 g/mol
LogP3.69
Rot. Bonds4

About 6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827106) has the molecular formula C22H22F6N4O5 and a molecular weight of 536.43 g/mol. Its IUPAC name is 6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827106
Molecular FormulaC22H22F6N4O5
Molecular Weight536.43 g/mol
Exact Mass536.15
IUPAC Name6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1ccc(OC2CN(CC3CC3)Cc3cccn3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4O.2C2HF3O2/c19-8-15-5-6-18(20-9-15)23-17-12-21(10-14-3-4-14)11-16-2-1-7-22(16)13-17;2*3-2(4,5)1(6)7/h1-2,5-7,9,14,17H,3-4,10-13H2;2*(H,6,7)
InChIKeyPLIXPADFBJLXQB-UHFFFAOYSA-N
XLogP3.69
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155827106) is 6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1ccc(OC2CN(CC3CC3)Cc3cccn3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PLIXPADFBJLXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O.2C2HF3O2/c19-8-15-5-6-18(20-9-15)23-17-12-21(10-14-3-4-14)11-16-2-1-7-22(16)13-17;2*3-2(4,5)1(6)7/h1-2,5-7,9,14,17H,3-4,10-13H2;2*(H,6,7).
What are the key properties of 6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).