N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide

C22H28FN5O2 — CID 78898163

IUPACN-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C1CC1)n1nccc1NC(=O)CN1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN5O2/c1-16(17-3-4-17)28-20(9-10-24-28)25-21(29)15-26-11-2-12-27(14-13-26)22(30)18-5-7-19(23)8-6-18/h5-10,16-17H,2-4,11-15H2,1H3,(H,25,29)
InChIKeySVAACEXTXAAYFW-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.78
Rot. Bonds6

About N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide

N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 78898163) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID78898163
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC NameN-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C1CC1)n1nccc1NC(=O)CN1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN5O2/c1-16(17-3-4-17)28-20(9-10-24-28)25-21(29)15-26-11-2-12-27(14-13-26)22(30)18-5-7-19(23)8-6-18/h5-10,16-17H,2-4,11-15H2,1H3,(H,25,29)
InChIKeySVAACEXTXAAYFW-UHFFFAOYSA-N
XLogP2.78
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-piperidin-1-yl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 18155912
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
N-(2-bromo-4-methylphenyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetamide
CID 36875427
(4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 126774093
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 87017122
propan-2-yl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetate
CID 134001197
N-[1-(4-bromophenyl)ethyl]-2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetamide
CID 43055545
2-[[2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetyl]amino]-N-(4-fluorophenyl)benzamide
CID 36876914
2-[[2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetyl]amino]benzamide
CID 36877900
N-(4-fluorophenyl)-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetamide
CID 17491366
2-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]pyrazol-3-amine
CID 97086095
N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide
CID 78896272

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide (CID 78898163) is N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide is CC(C1CC1)n1nccc1NC(=O)CN1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is SVAACEXTXAAYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-16(17-3-4-17)28-20(9-10-24-28)25-21(29)15-26-11-2-12-27(14-13-26)22(30)18-5-7-19(23)8-6-18/h5-10,16-17H,2-4,11-15H2,1H3,(H,25,29).
What are the key properties of N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide?
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 78898163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).