N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide

C21H26F2N4O2 — CID 3793476

IUPACN-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cc(C(=O)N2CCCN(CC(=O)Nc3ccc(F)cc3F)CC2)c(C)n1C
InChIInChI=1S/C21H26F2N4O2/c1-14-11-17(15(2)25(14)3)21(29)27-8-4-7-26(9-10-27)13-20(28)24-19-6-5-16(22)12-18(19)23/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,24,28)
InChIKeyGGHXEOXJFWDRAP-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.71
Rot. Bonds4

About N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide

N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 3793476) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID3793476
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC NameN-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cc(C(=O)N2CCCN(CC(=O)Nc3ccc(F)cc3F)CC2)c(C)n1C
InChIInChI=1S/C21H26F2N4O2/c1-14-11-17(15(2)25(14)3)21(29)27-8-4-7-26(9-10-27)13-20(28)24-19-6-5-16(22)12-18(19)23/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,24,28)
InChIKeyGGHXEOXJFWDRAP-UHFFFAOYSA-N
XLogP2.71
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 5165836
(2,4-difluorophenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815315
N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 74224428
(4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816506
dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate
CID 3725567
4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 3861882
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 17490744
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 25485414
N-(2,4-difluorophenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 4824448
N-(2,4-difluorophenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 110688890
2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 15999180
N-(2-amino-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 16779735

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 3793476) is N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide is Cc1cc(C(=O)N2CCCN(CC(=O)Nc3ccc(F)cc3F)CC2)c(C)n1C.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is GGHXEOXJFWDRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-14-11-17(15(2)25(14)3)21(29)27-8-4-7-26(9-10-27)13-20(28)24-19-6-5-16(22)12-18(19)23/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,24,28).
What are the key properties of N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 404.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3793476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).