N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide

C21H26FN3O2 — CID 1057094

IUPACN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c1-15(2)24(21(27)16-6-8-17(22)9-7-16)14-20(26)25(18-10-11-18)13-19-5-4-12-23(19)3/h4-9,12,15,18H,10-11,13-14H2,1-3H3
InChIKeyFJTAXMGZDJAPSV-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.21
Rot. Bonds7

About N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide

N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 1057094) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
PubChem CID1057094
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC NameN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c1-15(2)24(21(27)16-6-8-17(22)9-7-16)14-20(26)25(18-10-11-18)13-19-5-4-12-23(19)3/h4-9,12,15,18H,10-11,13-14H2,1-3H3
InChIKeyFJTAXMGZDJAPSV-UHFFFAOYSA-N
XLogP3.21
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1057124
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 42767843
N-butan-2-yl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 42767804
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4237806
N-cyclopropyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057244
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 1198554
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
CID 5030924
N-butan-2-yl-3,4-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4579819
ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
CID 3373529
4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 5258437
2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057237
2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057269

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide (CID 1057094) is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide?
The InChIKey is FJTAXMGZDJAPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-15(2)24(21(27)16-6-8-17(22)9-7-16)14-20(26)25(18-10-11-18)13-19-5-4-12-23(19)3/h4-9,12,15,18H,10-11,13-14H2,1-3H3.
What are the key properties of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide?
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide has a molecular weight of 371.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 1057094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).