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

C21H26F6N6O5 — CID 118745878

IUPACN-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1C(=O)NCc1cnc2n1CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-21-7-5-18-16(21)17(24)20-11-14-10-19-15-4-6-22(8-9-23(14)15)12-13-2-3-13;2*3-2(4,5)1(6)7/h5,7,10,13H,2-4,6,8-9,11-12H2,1H3,(H,20,24);2*(H,6,7)
InChIKeyPNVWSZCWXFURJV-UHFFFAOYSA-N
MW556.46 g/mol
LogP2.08
Rot. Bonds5

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

N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745878) has the molecular formula C21H26F6N6O5 and a molecular weight of 556.46 g/mol. Its IUPAC name is N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745878
Molecular FormulaC21H26F6N6O5
Molecular Weight556.46 g/mol
Exact Mass556.19
IUPAC NameN-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1C(=O)NCc1cnc2n1CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-21-7-5-18-16(21)17(24)20-11-14-10-19-15-4-6-22(8-9-23(14)15)12-13-2-3-13;2*3-2(4,5)1(6)7/h5,7,10,13H,2-4,6,8-9,11-12H2,1H3,(H,20,24);2*(H,6,7)
InChIKeyPNVWSZCWXFURJV-UHFFFAOYSA-N
XLogP2.08
TPSA142.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118745878) is N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1C(=O)NCc1cnc2n1CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PNVWSZCWXFURJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.2C2HF3O2/c1-21-7-5-18-16(21)17(24)20-11-14-10-19-15-4-6-22(8-9-23(14)15)12-13-2-3-13;2*3-2(4,5)1(6)7/h5,7,10,13H,2-4,6,8-9,11-12H2,1H3,(H,20,24);2*(H,6,7).
What are the key properties of N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).