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

C29H31F2N5O3 — CID 127051288

IUPAC[3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
SMILESNCCc1cc(F)cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc(F)cc4)c3)CC2)c1
InChIInChI=1S/C29H31F2N5O3/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/t25-/m0/s1
InChIKeyVIUQIWNIPLKQHD-VWLOTQADSA-N
MW535.60 g/mol
LogP2.87
Rot. Bonds7

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

[3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 127051288) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 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.

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
PubChem CID127051288
Molecular FormulaC29H31F2N5O3
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC Name[3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
SMILESNCCc1cc(F)cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc(F)cc4)c3)CC2)c1
InChIInChI=1S/C29H31F2N5O3/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/t25-/m0/s1
InChIKeyVIUQIWNIPLKQHD-VWLOTQADSA-N
XLogP2.87
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
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 (CID 127051288) is [3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone.
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?
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 is 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?
The InChIKey is VIUQIWNIPLKQHD-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31F2N5O3/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/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?
[3-(2-aminoethyl)-5-fluorophenyl]-[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 535.60 g/mol, XLogP of 2.87, 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 is sourced from PubChem (CID 127051288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).