2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C27H26ClF5N6O3 — CID 123438778

IUPAC2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(C(=O)N3CCN(C(=O)CC(N)C4CCc5cc(F)c(F)cc54)CC3)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C27H26ClF5N6O3/c1-13-35-39(27(42)38(13)26(32)33)23-10-17(18(28)11-21(23)31)25(41)37-6-4-36(5-7-37)24(40)12-22(34)15-3-2-14-8-19(29)20(30)9-16(14)15/h8-11,15,22,26H,2-7,12,34H2,1H3
InChIKeyLTEFLRHEMKGXKF-UHFFFAOYSA-N
MW612.99 g/mol
LogP3.54
Rot. Bonds6

About 2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 123438778) has the molecular formula C27H26ClF5N6O3 and a molecular weight of 612.99 g/mol. Its IUPAC name is 2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID123438778
Molecular FormulaC27H26ClF5N6O3
Molecular Weight612.99 g/mol
Exact Mass612.17
IUPAC Name2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(C(=O)N3CCN(C(=O)CC(N)C4CCc5cc(F)c(F)cc54)CC3)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C27H26ClF5N6O3/c1-13-35-39(27(42)38(13)26(32)33)23-10-17(18(28)11-21(23)31)25(41)37-6-4-36(5-7-37)24(40)12-22(34)15-3-2-14-8-19(29)20(30)9-16(14)15/h8-11,15,22,26H,2-7,12,34H2,1H3
InChIKeyLTEFLRHEMKGXKF-UHFFFAOYSA-N
XLogP3.54
TPSA106.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.99
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

3-amino-1-(3-aminoazetidin-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
CID 123796248
3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 123942977
2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide
CID 59887674
1-(3a,7a-dihydroindol-1-yl)-3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
CID 123991646
1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide
CID 70282930
4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid
CID 19912213
3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 123803790
3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119771313
2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 19371922
N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-5-(azetidin-1-ylsulfonyl)-2,4-difluorobenzamide
CID 171356345
2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 139927496
2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid
CID 78979755

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 123438778) is 2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cc(C(=O)N3CCN(C(=O)CC(N)C4CCc5cc(F)c(F)cc54)CC3)c(Cl)cc2F)c(=O)n1C(F)F.
What is the InChIKey of 2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is LTEFLRHEMKGXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF5N6O3/c1-13-35-39(27(42)38(13)26(32)33)23-10-17(18(28)11-21(23)31)25(41)37-6-4-36(5-7-37)24(40)12-22(34)15-3-2-14-8-19(29)20(30)9-16(14)15/h8-11,15,22,26H,2-7,12,34H2,1H3.
What are the key properties of 2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 612.99 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]piperazine-1-carbonyl]-4-chloro-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 123438778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).