5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride

C22H24ClF3N4O4 — CID 44571946

IUPAC5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)nc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H23F3N4O4.ClH/c23-16-11-18(25)17(24)9-14(16)8-15(26)10-20(30)28-4-1-5-29(7-6-28)21(31)13-2-3-19(22(32)33)27-12-13;/h2-3,9,11-12,15H,1,4-8,10,26H2,(H,32,33);1H/t15-;/m1./s1
InChIKeyFGRDDBUIDBOXJH-XFULWGLBSA-N
MW500.91 g/mol
LogP2.25
Rot. Bonds6

About 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride

5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 44571946) has the molecular formula C22H24ClF3N4O4 and a molecular weight of 500.91 g/mol. Its IUPAC name is 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride
PubChem CID44571946
Molecular FormulaC22H24ClF3N4O4
Molecular Weight500.91 g/mol
Exact Mass500.14
IUPAC Name5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)nc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H23F3N4O4.ClH/c23-16-11-18(25)17(24)9-14(16)8-15(26)10-20(30)28-4-1-5-29(7-6-28)21(31)13-2-3-19(22(32)33)27-12-13;/h2-3,9,11-12,15H,1,4-8,10,26H2,(H,32,33);1H/t15-;/m1./s1
InChIKeyFGRDDBUIDBOXJH-XFULWGLBSA-N
XLogP2.25
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.91
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride (CID 44571946) is 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride is Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)nc2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is FGRDDBUIDBOXJH-XFULWGLBSA-N. The full InChI is InChI=1S/C22H23F3N4O4.ClH/c23-16-11-18(25)17(24)9-14(16)8-15(26)10-20(30)28-4-1-5-29(7-6-28)21(31)13-2-3-19(22(32)33)27-12-13;/h2-3,9,11-12,15H,1,4-8,10,26H2,(H,32,33);1H/t15-;/m1./s1.
What are the key properties of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride?
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 500.91 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 44571946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).