1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C16H18F3N5O — CID 70731331

IUPAC1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(CNc3cc(C(F)(F)F)ccn3)cc2C1
InChIInChI=1S/C16H18F3N5O/c1-11(25)23-5-2-6-24-14(10-23)8-13(22-24)9-21-15-7-12(3-4-20-15)16(17,18)19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyCTHKONVXBVWJFX-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.66
Rot. Bonds3

About 1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 70731331) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID70731331
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(CNc3cc(C(F)(F)F)ccn3)cc2C1
InChIInChI=1S/C16H18F3N5O/c1-11(25)23-5-2-6-24-14(10-23)8-13(22-24)9-21-15-7-12(3-4-20-15)16(17,18)19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyCTHKONVXBVWJFX-UHFFFAOYSA-N
XLogP2.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile
CID 70724201
1-[6-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methylamino]-3-pyridinyl]ethanone
CID 70720851
2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile
CID 70780804
N,N-dimethyl-2-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70729401
1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 70741977
1-[2-[[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 70744823
cyclobutyl-[2-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 70767265
4-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzoic acid
CID 66328048
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90463208
N-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 118776980
1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 91797989
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 133358464

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 70731331) is 1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is CC(=O)N1CCCn2nc(CNc3cc(C(F)(F)F)ccn3)cc2C1.
What is the InChIKey of 1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is CTHKONVXBVWJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-11(25)23-5-2-6-24-14(10-23)8-13(22-24)9-21-15-7-12(3-4-20-15)16(17,18)19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,21).
What are the key properties of 1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 353.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 70731331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).