(3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

C21H24ClF3N4O2 — CID 44571734

IUPAC(3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cccnc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H23F3N4O2.ClH/c22-17-12-19(24)18(23)10-15(17)9-16(25)11-20(29)27-5-2-6-28(8-7-27)21(30)14-3-1-4-26-13-14;/h1,3-4,10,12-13,16H,2,5-9,11,25H2;1H/t16-;/m1./s1
InChIKeyNZWCOMSBSKSHHN-PKLMIRHRSA-N
MW456.90 g/mol
LogP2.56
Rot. Bonds5

About (3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

(3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 44571734) has the molecular formula C21H24ClF3N4O2 and a molecular weight of 456.90 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
PubChem CID44571734
Molecular FormulaC21H24ClF3N4O2
Molecular Weight456.90 g/mol
Exact Mass456.15
IUPAC Name(3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cccnc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H23F3N4O2.ClH/c22-17-12-19(24)18(23)10-15(17)9-16(25)11-20(29)27-5-2-6-28(8-7-27)21(30)14-3-1-4-26-13-14;/h1,3-4,10,12-13,16H,2,5-9,11,25H2;1H/t16-;/m1./s1
InChIKeyNZWCOMSBSKSHHN-PKLMIRHRSA-N
XLogP2.56
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 44571734) is (3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cccnc2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The InChIKey is NZWCOMSBSKSHHN-PKLMIRHRSA-N. The full InChI is InChI=1S/C21H23F3N4O2.ClH/c22-17-12-19(24)18(23)10-15(17)9-16(25)11-20(29)27-5-2-6-28(8-7-27)21(30)14-3-1-4-26-13-14;/h1,3-4,10,12-13,16H,2,5-9,11,25H2;1H/t16-;/m1./s1.
What are the key properties of (3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
(3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 456.90 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 44571734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).