[3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride

C29H33Cl2F2N5O3 — CID 127052785

IUPAC[3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NCCc1cc(F)cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc(F)cc4)c3)CC2)c1
InChIInChI=1S/C29H31F2N5O3.2ClH/c30-23-3-1-20(2-4-23)26-16-22(17-34-27(26)39-25-6-8-33-18-25)29(38)36-11-9-35(10-12-36)28(37)21-13-19(5-7-32)14-24(31)15-21;;/h1-4,13-17,25,33H,5-12,18,32H2;2*1H/t25-;;/m0../s1
InChIKeyGMGCHUFXNLAKOF-WLOLSGMKSA-N
MW608.52 g/mol
LogP3.71
Rot. Bonds7

About [3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride

[3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 127052785) has the molecular formula C29H33Cl2F2N5O3 and a molecular weight of 608.52 g/mol. Its IUPAC name is [3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID127052785
Molecular FormulaC29H33Cl2F2N5O3
Molecular Weight608.52 g/mol
Exact Mass607.19
IUPAC Name[3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NCCc1cc(F)cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc(F)cc4)c3)CC2)c1
InChIInChI=1S/C29H31F2N5O3.2ClH/c30-23-3-1-20(2-4-23)26-16-22(17-34-27(26)39-25-6-8-33-18-25)29(38)36-11-9-35(10-12-36)28(37)21-13-19(5-7-32)14-24(31)15-21;;/h1-4,13-17,25,33H,5-12,18,32H2;2*1H/t25-;;/m0../s1
InChIKeyGMGCHUFXNLAKOF-WLOLSGMKSA-N
XLogP3.71
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride (CID 127052785) is [3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.NCCc1cc(F)cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc(F)cc4)c3)CC2)c1.
What is the InChIKey of [3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is GMGCHUFXNLAKOF-WLOLSGMKSA-N. The full InChI is InChI=1S/C29H31F2N5O3.2ClH/c30-23-3-1-20(2-4-23)26-16-22(17-34-27(26)39-25-6-8-33-18-25)29(38)36-11-9-35(10-12-36)28(37)21-13-19(5-7-32)14-24(31)15-21;;/h1-4,13-17,25,33H,5-12,18,32H2;2*1H/t25-;;/m0../s1.
What are the key properties of [3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride?
[3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 608.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 127052785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).