3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide

C21H21FN6O2S — CID 26970387

IUPAC3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide
SMILESNC(=O)CCN(C(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN6O2S/c22-15-3-5-16(6-4-15)27(11-9-18(23)29)19(30)13-31-21-26-25-20(28(21)17-7-8-17)14-2-1-10-24-12-14/h1-6,10,12,17H,7-9,11,13H2,(H2,23,29)
InChIKeyLZZLFYPDXVXNIB-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.81
Rot. Bonds9

About 3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide

3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide (PubChem CID 26970387) has the molecular formula C21H21FN6O2S and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide
PubChem CID26970387
Molecular FormulaC21H21FN6O2S
Molecular Weight440.50 g/mol
Exact Mass440.14
IUPAC Name3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide
SMILESNC(=O)CCN(C(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN6O2S/c22-15-3-5-16(6-4-15)27(11-9-18(23)29)19(30)13-31-21-26-25-20(28(21)17-7-8-17)14-2-1-10-24-12-14/h1-6,10,12,17H,7-9,11,13H2,(H2,23,29)
InChIKeyLZZLFYPDXVXNIB-UHFFFAOYSA-N
XLogP2.81
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 8917020
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 8916253
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8916855
ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1155039
N-cyclopentyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41088504
N-cyclopropyl-2-[[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 8918184
N-cyclohexyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41322725
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8917309
N-cyclopentyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916350
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8916607
methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate
CID 98436682
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 41133986

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide?
The IUPAC name of 3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide (CID 26970387) is 3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide.
What is the SMILES notation for 3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide?
The canonical SMILES for 3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide is NC(=O)CCN(C(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc(F)cc1.
What is the InChIKey of 3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide?
The InChIKey is LZZLFYPDXVXNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2S/c22-15-3-5-16(6-4-15)27(11-9-18(23)29)19(30)13-31-21-26-25-20(28(21)17-7-8-17)14-2-1-10-24-12-14/h1-6,10,12,17H,7-9,11,13H2,(H2,23,29).
What are the key properties of 3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide?
3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide has a molecular weight of 440.50 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 26970387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).