N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

C20H25F3N4O4 — CID 155839460

IUPACN-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCC1CN(C2CCC2)Cc2ccnn2C1)c1ccco1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c23-18(17-5-2-10-24-17)19-8-6-14-11-21(15-3-1-4-15)13-16-7-9-20-22(16)12-14;3-2(4,5)1(6)7/h2,5,7,9-10,14-15H,1,3-4,6,8,11-13H2,(H,19,23);(H,6,7)
InChIKeyCFOCSIHJJCMACL-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.91
Rot. Bonds5

About N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155839460) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155839460
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC NameN-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCC1CN(C2CCC2)Cc2ccnn2C1)c1ccco1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c23-18(17-5-2-10-24-17)19-8-6-14-11-21(15-3-1-4-15)13-16-7-9-20-22(16)12-14;3-2(4,5)1(6)7/h2,5,7,9-10,14-15H,1,3-4,6,8,11-13H2,(H,19,23);(H,6,7)
InChIKeyCFOCSIHJJCMACL-UHFFFAOYSA-N
XLogP2.91
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(7S)-5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyridine-3-carboxamide
CID 124781140
N-[2-[5-(cyclopentylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839992
N-[2-(5-cyclopentyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl)ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155850249
N-[2-[5-[(3-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155863842
5-cyclobutyl-7-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155826068
7-(cyclopropylmethoxymethyl)-5-(furan-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743188
N-[(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]cyclopropanesulfonamide
CID 133144262
N-[[(7R)-5-[(3-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]furan-2-carboxamide
CID 124912648
N-[[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]furan-2-carboxamide
CID 133144224
2-(5-cyclopentyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl)-N-(2-pyridin-4-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155836241
N-[2-[5-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832503
5-(oxolan-3-yl)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836437

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155839460) is N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCC1CN(C2CCC2)Cc2ccnn2C1)c1ccco1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CFOCSIHJJCMACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.C2HF3O2/c23-18(17-5-2-10-24-17)19-8-6-14-11-21(15-3-1-4-15)13-16-7-9-20-22(16)12-14;3-2(4,5)1(6)7/h2,5,7,9-10,14-15H,1,3-4,6,8,11-13H2,(H,19,23);(H,6,7).
What are the key properties of N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).