N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride

C22H25Cl2FN4O2 — CID 159802529

IUPACN-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride
SMILESCC[C@@H](N[C@H](C)CNC=O)c1ccc(Cl)c(Oc2ccc(-c3ccn[nH]3)cc2)c1F.Cl
InChIInChI=1S/C22H24ClFN4O2.ClH/c1-3-19(27-14(2)12-25-13-29)17-8-9-18(23)22(21(17)24)30-16-6-4-15(5-7-16)20-10-11-26-28-20;/h4-11,13-14,19,27H,3,12H2,1-2H3,(H,25,29)(H,26,28);1H/t14-,19-;/m1./s1
InChIKeyQGICRPIQPVBOJY-HNJSCFAESA-N
MW467.37 g/mol
LogP5.26
Rot. Bonds10

About N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride

N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride (PubChem CID 159802529) has the molecular formula C22H25Cl2FN4O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride
PubChem CID159802529
Molecular FormulaC22H25Cl2FN4O2
Molecular Weight467.37 g/mol
Exact Mass466.13
IUPAC NameN-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride
SMILESCC[C@@H](N[C@H](C)CNC=O)c1ccc(Cl)c(Oc2ccc(-c3ccn[nH]3)cc2)c1F.Cl
InChIInChI=1S/C22H24ClFN4O2.ClH/c1-3-19(27-14(2)12-25-13-29)17-8-9-18(23)22(21(17)24)30-16-6-4-15(5-7-16)20-10-11-26-28-20;/h4-11,13-14,19,27H,3,12H2,1-2H3,(H,25,29)(H,26,28);1H/t14-,19-;/m1./s1
InChIKeyQGICRPIQPVBOJY-HNJSCFAESA-N
XLogP5.26
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride?
The IUPAC name of N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride (CID 159802529) is N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride.
What is the SMILES notation for N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride?
The canonical SMILES for N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride is CC[C@@H](N[C@H](C)CNC=O)c1ccc(Cl)c(Oc2ccc(-c3ccn[nH]3)cc2)c1F.Cl.
What is the InChIKey of N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride?
The InChIKey is QGICRPIQPVBOJY-HNJSCFAESA-N. The full InChI is InChI=1S/C22H24ClFN4O2.ClH/c1-3-19(27-14(2)12-25-13-29)17-8-9-18(23)22(21(17)24)30-16-6-4-15(5-7-16)20-10-11-26-28-20;/h4-11,13-14,19,27H,3,12H2,1-2H3,(H,25,29)(H,26,28);1H/t14-,19-;/m1./s1.
What are the key properties of N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride?
N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride has a molecular weight of 467.37 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[(1R)-1-[4-chloro-2-fluoro-3-[4-(1H-pyrazol-5-yl)phenoxy]phenyl]propyl]amino]propyl]formamide;hydrochloride is sourced from PubChem (CID 159802529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).